 Entering Gaussian System, Link 0=g16
 Input=11_L-cysteine_conformer03_STD_M11_augccpVDZ.in
 Output=11_L-cysteine_conformer03_STD_M11_augccpVDZ.log
 AtFile(1): /user/pierpa/basis_sets/augccpVDZ.gbs
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            ****
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            ****
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            ****
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            ****
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            ****
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            ****
            -Mn     0
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                  1.349768D+05          -8.570592D-06
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                  6.554800D-02           5.755741D-01
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            S    20   1.00
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                  5.931155D+05          -3.282099D-06
                  1.349768D+05          -1.667433D-05
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            S    1   1.00
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            ****
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                  5.188690D+01          -2.607900D-02
                  1.934190D+01          -1.082310D-01
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            ****
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                  8.715234D+05           6.647410D-05
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                  1.921470D-01           1.433224D-02
                  8.759500D-02          -6.671210D-03
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            S    20   1.00
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                  8.715234D+05           1.552973D-06
                  1.983350D+05           8.161259D-06
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                  8.759500D-02          -5.693429D-01
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                  8.715234D+05          -4.336894D-06
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            P    16   1.00
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                  1.876862D+03           1.440000D-04
                  7.182361D+02           6.450000D-04
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            P    16   1.00
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                  1.747518D+00           3.609760D-01
                  6.995600D-01           2.716570D-01
                  2.516080D-01           1.049810D-01
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                  6.144981D+01           2.617600D-02
                  2.305689D+01           1.113670D-01
                  9.577739D+00           3.045810D-01
                  4.133734D+00           3.862990D-01
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                  6.995600D-01          -5.388760D-01
                  2.516080D-01          -3.454730D-01
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                  1.461500D+00           7.546420D-01
            F    1   1.00
                  5.486100D-01           1.000000D+00
            ****
            -Ga     0
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                  7.271900D+04           1.604700D-03
                  1.655200D+04           8.340200D-03
                  4.687800D+03           3.402480D-02
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            S    14   1.00
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            S    14   1.00
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            D    1   1.00
                  0.0537000              1.0000000
            ****
            -Ge     0
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            ****
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            ****
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                  1.060579D+03           1.274240D-02
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                  1.289984D+02           2.085635D-01
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                  2.295942D+01           3.878103D-01
                  9.507300D+00           1.003820D-01
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                  1.750446D+00           2.713900D-03
                  5.291900D-01          -6.977000D-04
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            P    11   1.00
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                  1.060579D+03          -5.221200D-03
                  3.422081D+02          -2.684630D-02
                  1.289984D+02          -9.158230D-02
                  5.308722D+01          -1.968164D-01
                  2.295942D+01          -1.634750D-01
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                  4.083055D+00           5.981592D-01
                  1.750446D+00           2.750453D-01
                  5.291900D-01           1.277060D-02
                  1.643690D-01          -1.013500D-03
            P    11   1.00
                  4.474270D+03           1.701000D-04
                  1.060579D+03           1.406400D-03
                  3.422081D+02           7.396300D-03
                  1.289984D+02           2.482540D-02
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                  2.295942D+01           4.121320D-02
                  9.507300D+00          -8.760570D-02
                  4.083055D+00          -2.440586D-01
                  1.750446D+00          -2.950070D-02
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            P    1   1.00
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            D    5   1.00
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                  3.346525D+01           1.321620D-01
                  1.183046D+01           3.633484D-01
                  4.339771D+00           4.929582D-01
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            D    1   1.00
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            ****
            -Y     0
            S    7   1.00
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                 16.6827000             -0.0497340
                 10.4235000              0.1315590
                  3.0952600             -0.5243820
                  0.7079710              0.7863790
                  0.3225670              0.4639580
                  0.0690850              0.0204860
            S    7   1.00
                 29.2935000             -0.0013580
                 16.6827000              0.0123920
                 10.4235000             -0.0375720
                  3.0952600              0.1741090
                  0.7079710             -0.3385090
                  0.3225670             -0.3354170
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            S    7   1.00
                 29.2935000              0.0112420
                 16.6827000             -0.0574010
                 10.4235000              0.1106480
                  3.0952600             -0.3769430
                  0.7079710              1.2026360
                  0.3225670             -0.4875820
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            S    1   1.00
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            P    6   1.00
                  9.0271500              0.0203960
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                  0.4727970              0.4983480
                  0.2197340              0.1957420
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            P    6   1.00
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                  0.9906740             -0.1495270
                  0.4727970             -0.2243370
                  0.2197340             -0.0114700
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            P    6   1.00
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                  4.0242700             -0.0963010
                  0.9906740              0.2986850
                  0.4727970              0.8892190
                  0.2197340             -1.4854780
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            P    1   1.00
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            D    5   1.00
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                  0.5614050              0.2962740
                  0.2267020              0.3908730
                  0.0879490              0.3539610
            D    5   1.00
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                  1.3201900             -0.1499100
                  0.5614050             -0.3732930
                  0.2267020             -0.3129870
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            F    1   1.00
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            ****
            -Zr     0
            S    7   1.00
                 53.4460000              0.0014860
                 17.0981000             -0.0365920
                 10.6875000              0.1321550
                  3.3913400             -0.5464540
                  0.7884750              0.8022910
                  0.3599820              0.4583040
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            S    7   1.00
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                 17.0981000              0.0096310
                 10.6875000             -0.0390430
                  3.3913400              0.1847170
                  0.7884750             -0.3584690
                  0.3599820             -0.3208280
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            S    7   1.00
                 53.4460000              0.0028110
                 17.0981000             -0.0412920
                 10.6875000              0.1148910
                  3.3913400             -0.4348090
                  0.7884750              1.4174320
                  0.3599820             -0.7286190
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            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                  9.9011600              0.0214360
                  4.4181900             -0.1604130
                  1.0931000              0.4543260
                  0.5187860              0.4991190
                  0.2363630              0.1777830
                  0.0847070              0.0104040
            P    6   1.00
                  9.9011600             -0.0058310
                  4.4181900              0.0481520
                  1.0931000             -0.1600800
                  0.5187860             -0.2201350
                  0.2363630              0.0355150
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            P    6   1.00
                  9.9011600             -0.0078290
                  4.4181900              0.0660080
                  1.0931000             -0.2113740
                  0.5187860             -0.3575490
                  0.2363630              0.1703870
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            P    1   1.00
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            P    1   1.00
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            D    5   1.00
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                  1.5708900              0.1278490
                  0.6923540              0.3219090
                  0.2904140              0.3998190
                  0.1158780              0.3194760
            D    5   1.00
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                  1.5708900             -0.1579890
                  0.6923540             -0.3979000
                  0.2904140             -0.2555990
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            F    1   1.00
                  0.0891000              1.0000000
            ****
            -Nb     0
            S    7   1.00
                 80.8096000              0.0008890
                 17.9220000             -0.0347930
                 11.2050000              0.1389100
                  3.6990100             -0.5655680
                  0.8712090              0.8147210
                  0.3974440              0.4547970
                  0.0854690              0.0200510
            S    7   1.00
                 80.8096000             -0.0002000
                 17.9220000              0.0093020
                 11.2050000             -0.0414910
                  3.6990100              0.1923710
                  0.8712090             -0.3713520
                  0.3974440             -0.3068350
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            S    7   1.00
                 80.8096000              0.0015640
                 17.9220000             -0.0382840
                 11.2050000              0.1209450
                  3.6990100             -0.4647790
                  0.8712090              1.5031600
                  0.3974440             -0.8262330
                  0.0854690             -1.5845850
            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                 10.6457000              0.0234360
                  4.8235100             -0.1683110
                  1.2030900              0.4693810
                  0.5695080              0.4980520
                  0.2569700              0.1675400
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            P    6   1.00
                 10.6457000             -0.0064960
                  4.8235100              0.0513810
                  1.2030900             -0.1706080
                  0.5695080             -0.2198720
                  0.2569700              0.0561670
                  0.0929460              0.6165950
            P    6   1.00
                 10.6457000             -0.0091300
                  4.8235100              0.0732300
                  1.2030900             -0.2370360
                  0.5695080             -0.3685640
                  0.2569700              0.2364390
                  0.0929460              0.8267330
            P    1   1.00
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            P    1   1.00
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            D    5   1.00
                  4.5456300             -0.0104650
                  1.8272300              0.1305530
                  0.8257640              0.3347580
                  0.3551560              0.4020270
                  0.1447240              0.3008350
            D    5   1.00
                  4.5456300              0.0105280
                  1.8272300             -0.1615000
                  0.8257640             -0.4113720
                  0.3551560             -0.2117820
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            D    1   1.00
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            D    1   1.00
                  0.0204000              1.0000000
            F    1   1.00
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            F    1   1.00
                  0.1387000              1.0000000
            ****
            -Mo     0
            S    7   1.00
                106.9780000              0.0007350
                 18.8824000             -0.0350900
                 11.8077000              0.1473480
                  4.0211800             -0.5833630
                  0.9568160              0.8256350
                  0.4356920              0.4523110
                  0.0925180              0.0190550
            S    7   1.00
                106.9780000             -0.0001760
                 18.8824000              0.0093320
                 11.8077000             -0.0438110
                  4.0211800              0.1972320
                  0.9568160             -0.3773110
                  0.4356920             -0.2939670
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            S    7   1.00
                106.9780000              0.0011660
                 18.8824000             -0.0376070
                 11.8077000              0.1259800
                  4.0211800             -0.4752370
                  0.9568160              1.4989830
                  0.4356920             -0.8223450
                  0.0925180             -1.5606240
            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                 11.4118000              0.0253450
                  5.2453500             -0.1752130
                  1.3188400              0.4812720
                  0.6229830              0.4972610
                  0.2791080              0.1595550
                  0.1005260              0.0075430
            P    6   1.00
                 11.4118000             -0.0070220
                  5.2453500              0.0533390
                  1.3188400             -0.1756430
                  0.6229830             -0.2162130
                  0.2791080              0.0679580
                  0.1005260              0.6128160
            P    6   1.00
                 11.4118000             -0.0104200
                  5.2453500              0.0798670
                  1.3188400             -0.2629000
                  0.6229830             -0.3651840
                  0.2791080              0.2866730
                  0.1005260              0.8002580
            P    1   1.00
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            P    1   1.00
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            D    5   1.00
                  5.2576100             -0.0147610
                  2.1046200              0.1319820
                  0.9582010              0.3470860
                  0.4140470              0.4054710
                  0.1684500              0.2880580
            D    5   1.00
                  5.2576100              0.0154390
                  2.1046200             -0.1606210
                  0.9582010             -0.4232290
                  0.4140470             -0.1923390
                  0.1684500              0.5314590
            D    1   1.00
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            D    1   1.00
                  0.0231000              1.0000000
            F    1   1.00
                  0.6007000              1.0000000
            F    1   1.00
                  0.1850000              1.0000000
            ****
            -Tc     0
            S    7   1.00
                132.6560000              0.0006860
                 19.8986000             -0.0360010
                 12.4450000              0.1564650
                  4.3605000             -0.5995730
                  1.0443600              0.8357100
                  0.4741590              0.4490550
                  0.0987360              0.0183780
            S    7   1.00
                132.6560000             -0.0001680
                 19.8986000              0.0093110
                 12.4450000             -0.0455350
                  4.3605000              0.1986020
                  1.0443600             -0.3749740
                  0.4741590             -0.2817600
                  0.0987360              0.6329980
            S    7   1.00
                132.6560000              0.0009800
                 19.8986000             -0.0378410
                 12.4450000              0.1317670
                  4.3605000             -0.4834180
                  1.0443600              1.4848540
                  0.4741590             -0.8047310
                  0.0987360             -1.5511910
            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                 12.1789000              0.0273140
                  5.6848400             -0.1814030
                  1.4398300              0.4908910
                  0.6789090              0.4965410
                  0.3025150              0.1532990
                  0.1073070              0.0067000
            P    6   1.00
                 12.1789000             -0.0074300
                  5.6848400              0.0541370
                  1.4398300             -0.1762270
                  0.6789090             -0.2096540
                  0.3025150              0.0734980
                  0.1073070              0.6070490
            P    6   1.00
                 12.1789000             -0.0116300
                  5.6848400              0.0854050
                  1.4398300             -0.2844050
                  0.6789090             -0.3578760
                  0.3025150              0.3260330
                  0.1073070              0.7801240
            P    1   1.00
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            P    1   1.00
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            D    5   1.00
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                  2.3642400              0.1344070
                  1.0887100              0.3547260
                  0.4740600              0.4044790
                  0.1936070              0.2788770
            D    5   1.00
                  5.7601300              0.0169910
                  2.3642400             -0.1548960
                  1.0887100             -0.4281920
                  0.4740600             -0.1789920
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            D    1   1.00
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            D    1   1.00
                  0.0264000              1.0000000
            F    1   1.00
                  0.7228000              1.0000000
            F    1   1.00
                  0.2272000              1.0000000
            ****
            -Ru     0
            S    7   1.00
                159.3720000              0.0006730
                 20.9016000             -0.0371610
                 13.0741000              0.1665170
                  4.7147400             -0.6159540
                  1.1361200              0.8428300
                  0.5154640              0.4477630
                  0.1067670              0.0184450
            S    7   1.00
                159.3720000             -0.0001690
                 20.9016000              0.0093920
                 13.0741000             -0.0477130
                  4.7147400              0.2011130
                  1.1361200             -0.3734210
                  0.5154640             -0.2738590
                  0.1067670              0.6093840
            S    7   1.00
                159.3720000              0.0008950
                 20.9016000             -0.0396350
                 13.0741000              0.1442430
                  4.7147400             -0.5192870
                  1.1361200              1.5854040
                  0.5154640             -0.9082030
                  0.1067670             -1.4720020
            S    1   1.00
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            S    1   1.00
                  0.0144000              1.0000000
            P    6   1.00
                 12.8738000              0.0299680
                  6.1475000             -0.1879300
                  1.5652400              0.4999900
                  0.7361940              0.4957320
                  0.3263170              0.1475150
                  0.1124070              0.0060880
            P    6   1.00
                 12.8738000             -0.0078010
                  6.1475000              0.0536560
                  1.5652400             -0.1719400
                  0.7361940             -0.1991700
                  0.3263170              0.0744110
                  0.1124070              0.5971370
            P    6   1.00
                 12.8738000             -0.0135020
                  6.1475000              0.0937330
                  1.5652400             -0.3159100
                  0.7361940             -0.3618000
                  0.3263170              0.4008770
                  0.1124070              0.7537660
            P    1   1.00
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            P    1   1.00
                  0.0137000              1.0000000
            D    5   1.00
                  6.2126500             -0.0245970
                  2.7853900              0.1273340
                  1.2685100              0.3570810
                  0.5517900              0.4082070
                  0.2247310              0.2812400
            D    5   1.00
                  6.2126500              0.0261160
                  2.7853900             -0.1459400
                  1.2685100             -0.4425210
                  0.5517900             -0.1690200
                  0.2247310              0.5052370
            D    1   1.00
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            D    1   1.00
                  0.0302000              1.0000000
            F    1   1.00
                  0.8500000              1.0000000
            F    1   1.00
                  0.2719000              1.0000000
            ****
            -Rh     0
            S    7   1.00
                184.6660000              0.0006920
                 21.9974000             -0.0383930
                 13.7616000              0.1760190
                  5.0872000             -0.6299250
                  1.2294000              0.8495440
                  0.5568140              0.4457290
                  0.1140670              0.0182040
            S    7   1.00
                184.6660000             -0.0001780
                 21.9974000              0.0094560
                 13.7616000             -0.0494720
                  5.0872000              0.2018670
                  1.2294000             -0.3698090
                  0.5568140             -0.2653310
                  0.1140670              0.5891540
            S    7   1.00
                184.6660000              0.0008370
                 21.9974000             -0.0402860
                 13.7616000              0.1506490
                  5.0872000             -0.5268510
                  1.2294000              1.5723820
                  0.5568140             -0.8876430
                  0.1140670             -1.4709450
            S    1   1.00
                  0.0414150              1.0000000
            S    1   1.00
                  0.0150000              1.0000000
            P    6   1.00
                 13.6985000              0.0318210
                  6.6247600             -0.1930280
                  1.6961300              0.5062420
                  0.7973510              0.4949020
                  0.3520340              0.1440300
                  0.1233420              0.0056080
            P    6   1.00
                 13.6985000             -0.0085830
                  6.6247600              0.0568110
                  1.6961300             -0.1801720
                  0.7973510             -0.2034110
                  0.3520340              0.0848180
                  0.1233420              0.6010570
            P    6   1.00
                 13.6985000             -0.0151640
                  6.6247600              0.1011250
                  1.6961300             -0.3456410
                  0.7973510             -0.3454850
                  0.3520340              0.4221020
                  0.1233420              0.7304790
            P    1   1.00
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            P    1   1.00
                  0.0151000              1.0000000
            D    5   1.00
                 18.7370000              0.0064810
                 11.7046000             -0.0139420
                  2.2555800              0.2506820
                  0.9494110              0.4511110
                  0.3661640              0.3839990
            D    5   1.00
                 18.7370000             -0.0075900
                 11.7046000              0.0162940
                  2.2555800             -0.3347730
                  0.9494110             -0.4463960
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            D    1   1.00
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            D    1   1.00
                  0.0420000              1.0000000
            F    1   1.00
                  0.9936000              1.0000000
            F    1   1.00
                  0.3222000              1.0000000
            ****
            -Pd     0
            S    7   1.00
                208.1230000              0.0007270
                 22.8525000             -0.0409280
                 14.2986000              0.1922850
                  5.4880100             -0.6501040
                  1.3253200              0.8565530
                  0.5989570              0.4438760
                  0.1209830              0.0178500
            S    7   1.00
                208.1230000             -0.0001890
                 22.8525000              0.0098180
                 14.2986000             -0.0528760
                  5.4880100              0.2035110
                  1.3253200             -0.3639350
                  0.5989570             -0.2582190
                  0.1209830              0.5704320
            S    7   1.00
                208.1230000              0.0008000
                 22.8525000             -0.0417810
                 14.2986000              0.1593620
                  5.4880100             -0.5231230
                  1.3253200              1.4917730
                  0.5989570             -0.7916960
                  0.1209830             -1.5172540
            S    1   1.00
                  0.0434590              1.0000000
            S    1   1.00
                  0.0156000              1.0000000
            P    6   1.00
                 14.0509000              0.0379970
                  7.1390600             -0.2040770
                  1.8300700              0.5137680
                  0.8583350              0.4942400
                  0.3772750              0.1402910
                  0.1256960              0.0051570
            P    6   1.00
                 14.0509000             -0.0093130
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                  0.4340380             -0.3195670
                  0.1050310              0.6651050
            S    7   1.00
                 29.8670000              0.0324720
                 18.7203000             -0.1723550
                 11.7533000              0.3341840
                  4.5708900             -0.5725580
                  0.9478400              1.3652610
                  0.4340380             -0.6032250
                  0.1050310             -1.7315730
            S    1   1.00
                  0.0389480              1.0000000
            S    1   1.00
                  0.0144000              1.0000000
            P    6   1.00
                  7.3652400              0.1796820
                  4.7544000             -0.5211000
                  2.9959500              0.1911040
                  0.9941230              0.6464550
                  0.4196000              0.4240400
                  0.1182390              0.0425600
            P    6   1.00
                  7.3652400             -0.0508780
                  4.7544000              0.1495500
                  2.9959500             -0.0507540
                  0.9941230             -0.2483790
                  0.4196000             -0.1478010
                  0.1182390              0.5415390
            P    6   1.00
                  7.3652400             -0.0697670
                  4.7544000              0.2016550
                  2.9959500             -0.0482900
                  0.9941230             -0.4247200
                  0.4196000             -0.1275720
                  0.1182390              0.9415430
            P    1   1.00
                  0.0401010              1.0000000
            P    1   1.00
                  0.0136000              1.0000000
            D    5   1.00
                  7.5616000              0.0178690
                  4.7408700             -0.0661360
                  1.1697500              0.2554580
                  0.4793100              0.4454920
                  0.1837040              0.4029670
            D    5   1.00
                  7.5616000             -0.0205840
                  4.7408700              0.0780240
                  1.1697500             -0.3544000
                  0.4793100             -0.5155940
                  0.1837040              0.4207610
            D    1   1.00
                  0.0644090              1.0000000
            D    1   1.00
                  0.0226000              1.0000000
            F    1   1.00
                  0.3735000              1.0000000
            F    1   1.00
                  0.1286000              1.0000000
            ****
            -W     0
            S    7   1.00
                 31.1844000              0.0268990
                 19.5385000             -0.1892380
                 12.2602000              0.4339650
                  4.7203700             -0.8043720
                  1.0095700              0.9015400
                  0.4634560              0.4101950
                  0.1137920              0.0110440
            S    7   1.00
                 31.1844000             -0.0086330
                 19.5385000              0.0609770
                 12.2602000             -0.1418640
                  4.7203700              0.2797320
                  1.0095700             -0.4285050
                  0.4634560             -0.3050150
                  0.1137920              0.6713040
            S    7   1.00
                 31.1844000              0.0314780
                 19.5385000             -0.1676990
                 12.2602000              0.3282920
                  4.7203700             -0.5865250
                  1.0095700              1.4154490
                  0.4634560             -0.6488270
                  0.1137920             -1.6892530
            S    1   1.00
                  0.0416420              1.0000000
            S    1   1.00
                  0.0152000              1.0000000
            P    6   1.00
                  7.7873800              0.1852090
                  5.0493000             -0.5283120
                  3.1860200              0.1871580
                  1.0593700              0.6560130
                  0.4491060              0.4179250
                  0.1276250              0.0409650
            P    6   1.00
                  7.7873800             -0.0535080
                  5.0493000              0.1546790
                  3.1860200             -0.0504270
                  1.0593700             -0.2604500
                  0.4491060             -0.1384050
                  0.1276250              0.5459010
            P    6   1.00
                  7.7873800             -0.0749390
                  5.0493000              0.2120220
                  3.1860200             -0.0424460
                  1.0593700             -0.4793750
                  0.4491060             -0.0766750
                  0.1276250              0.9477960
            P    1   1.00
                  0.0427440              1.0000000
            P    1   1.00
                  0.0143000              1.0000000
            D    5   1.00
                  8.3098300              0.0219490
                  5.2246300             -0.0773760
                  1.2952900              0.2632410
                  0.5397610              0.4595460
                  0.2089270              0.3922120
            D    5   1.00
                  8.3098300             -0.0263810
                  5.2246300              0.0952520
                  1.2952900             -0.3960520
                  0.5397610             -0.5079960
                  0.2089270              0.5236000
            D    1   1.00
                  0.0731130              1.0000000
            D    1   1.00
                  0.0256000              1.0000000
            F    1   1.00
                  0.4769000              1.0000000
            F    1   1.00
                  0.1768000              1.0000000
            ****
            -Re     0
            S    7   1.00
                 33.0133000              0.0221330
                 20.6658000             -0.1618310
                 12.9498000              0.3812300
                  4.7782300             -0.7875220
                  1.0858000              0.8980810
                  0.5000250              0.4224690
                  0.1210690              0.0172060
            S    7   1.00
                 33.0133000             -0.0070680
                 20.6658000              0.0530520
                 12.9498000             -0.1282310
                  4.7782300              0.2853960
                  1.0858000             -0.4487810
                  0.5000250             -0.2976680
                  0.1210690              0.6634730
            S    7   1.00
                 33.0133000              0.0274240
                 20.6658000             -0.1468310
                 12.9498000              0.2908580
                  4.7782300             -0.5801000
                  1.0858000              1.4204980
                  0.5000250             -0.6321790
                  0.1210690             -1.6875030
            S    1   1.00
                  0.0438810              1.0000000
            S    1   1.00
                  0.0159000              1.0000000
            P    6   1.00
                  8.6759800              0.1394900
                  5.6538200             -0.3569770
                  1.4063900              0.4818040
                  0.6920560              0.5117960
                  0.3163520              0.1708180
                  0.1093090              0.0097820
            P    6   1.00
                  8.6759800             -0.0412390
                  5.6538200              0.1083450
                  1.4063900             -0.1688840
                  0.6920560             -0.2386860
                  0.3163520              0.0632430
                  0.1093090              0.6102210
            P    6   1.00
                  8.6759800             -0.0651350
                  5.6538200              0.1725300
                  1.4063900             -0.2649320
                  0.6920560             -0.4743410
                  0.3163520              0.3991830
                  0.1093090              0.8030920
            P    1   1.00
                  0.0385810              1.0000000
            P    1   1.00
                  0.0136000              1.0000000
            D    5   1.00
                  8.6719700              0.0171910
                  5.4414200             -0.0665390
                  1.3750800              0.2711570
                  0.5838300              0.4487710
                  0.2293620              0.3778590
            D    5   1.00
                  8.6719700             -0.0203340
                  5.4414200              0.0775390
                  1.3750800             -0.3686920
                  0.5838300             -0.4745880
                  0.2293620              0.4599950
            D    1   1.00
                  0.0808850              1.0000000
            D    1   1.00
                  0.0285000              1.0000000
            F    1   1.00
                  0.5533000              1.0000000
            F    1   1.00
                  0.2126000              1.0000000
            ****
            -Os     0
            S    7   1.00
                 34.5933000              0.0194050
                 21.6442000             -0.1468750
                 13.5521000              0.3551890
                  4.8950800             -0.7883690
                  1.1634600              0.9033000
                  0.5380840              0.4302560
                  0.1306730              0.0181640
            S    7   1.00
                 34.5933000             -0.0059240
                 21.6442000              0.0475810
                 13.5521000             -0.1198590
                  4.8950800              0.2905900
                  1.1634600             -0.4633260
                  0.5380840             -0.2910580
                  0.1306730              0.6489970
            S    7   1.00
                 34.5933000              0.0286790
                 21.6442000             -0.1533520
                 13.5521000              0.3066570
                  4.8950800             -0.6590400
                  1.1634600              1.6880660
                  0.5380840             -0.9098660
                  0.1306730             -1.5178370
            S    1   1.00
                  0.0469820              1.0000000
            S    1   1.00
                  0.0169000              1.0000000
            P    6   1.00
                  9.1259400              0.1316100
                  5.8907300             -0.3487910
                  1.4397800              0.5276330
                  0.6929760              0.5000040
                  0.3084380              0.1387070
                  0.1086800              0.0055910
            P    6   1.00
                  9.1259400             -0.0379630
                  5.8907300              0.1036120
                  1.4397800             -0.1857190
                  0.6929760             -0.2213770
                  0.3084380              0.0960590
                  0.1086800              0.6029380
            P    6   1.00
                  9.1259400             -0.0676070
                  5.8907300              0.1858450
                  1.4397800             -0.3480470
                  0.6929760             -0.4511480
                  0.3084380              0.5586130
                  0.1086800              0.7068530
            P    1   1.00
                  0.0381830              1.0000000
            P    1   1.00
                  0.0134000              1.0000000
            D    5   1.00
                  9.3395000              0.0158420
                  5.8557100             -0.0635100
                  1.4647600              0.2828700
                  0.6312200              0.4507810
                  0.2506620              0.3664550
            D    5   1.00
                  9.3395000             -0.0209240
                  5.8557100              0.0807150
                  1.4647600             -0.4242800
                  0.6312200             -0.4620180
                  0.2506620              0.5555660
            D    1   1.00
                  0.0891640              1.0000000
            D    1   1.00
                  0.0317000              1.0000000
            F    1   1.00
                  0.6278000              1.0000000
            F    1   1.00
                  0.2478000              1.0000000
            ****
            -Ir     0
            S    7   1.00
                 36.0577000              0.0172890
                 22.5516000             -0.1359910
                 14.1116000              0.3386690
                  5.0447500             -0.7941690
                  1.2441700              0.9080010
                  0.5769240              0.4378070
                  0.1394660              0.0187690
            S    7   1.00
                 36.0577000             -0.0049480
                 22.5516000              0.0431240
                 14.1116000             -0.1138030
                  5.0447500              0.2953180
                  1.2441700             -0.4732180
                  0.5769240             -0.2840000
                  0.1394660              0.6351880
            S    7   1.00
                 36.0577000              0.0290550
                 22.5516000             -0.1546790
                 14.1116000              0.3116730
                  5.0447500             -0.7039290
                  1.2441700              1.8161160
                  0.5769240             -1.0291110
                  0.1394660             -1.4393180
            S    1   1.00
                  0.0497400              1.0000000
            S    1   1.00
                  0.0177000              1.0000000
            P    6   1.00
                  9.5858000              0.1256510
                  6.1408800             -0.3433060
                  1.4976000              0.5536780
                  0.7141440              0.4910420
                  0.3120660              0.1228370
                  0.1151600              0.0033780
            P    6   1.00
                  9.5858000             -0.0379390
                  6.1408800              0.1069870
                  1.4976000             -0.2083670
                  0.7141440             -0.2217720
                  0.3120660              0.1266520
                  0.1151600              0.6103680
            P    6   1.00
                  9.5858000             -0.0740030
                  6.1408800              0.2101790
                  1.4976000             -0.4612670
                  0.7141440             -0.3768670
                  0.3120660              0.6521120
                  0.1151600              0.6073860
            P    1   1.00
                  0.0412770              1.0000000
            P    1   1.00
                  0.0148000              1.0000000
            D    5   1.00
                  9.9606900              0.0154630
                  6.2430300             -0.0631200
                  1.5631700              0.2923090
                  0.6819400              0.4527480
                  0.2734460              0.3571590
            D    5   1.00
                  9.9606900             -0.0198010
                  6.2430300              0.0777020
                  1.5631700             -0.4252400
                  0.6819400             -0.4331870
                  0.2734460              0.4752470
            D    1   1.00
                  0.0980080              1.0000000
            D    1   1.00
                  0.0351000              1.0000000
            F    1   1.00
                  0.7127000              1.0000000
            F    1   1.00
                  0.2898000              1.0000000
            ****
            -Pt     0
            S    7   1.00
                 37.3750000              0.0156980
                 23.3685000             -0.1285150
                 14.6164000              0.3299960
                  5.2209620             -0.8039770
                  1.3267320              0.9127650
                  0.6163210              0.4444260
                  0.1480680              0.0192250
            S    7   1.00
                 37.3750000             -0.0041400
                 23.3685000              0.0396870
                 14.6164000             -0.1100630
                  5.2209620              0.3003960
                  1.3267320             -0.4809750
                  0.6163210             -0.2769970
                  0.1480680              0.6216130
            S    7   1.00
                 37.3750000              0.0303040
                 23.3685000             -0.1595530
                 14.6164000              0.3222870
                  5.2209620             -0.7469090
                  1.3267320              1.9183060
                  0.6163210             -1.1164460
                  0.1480680             -1.3836520
            S    1   1.00
                  0.0523910              1.0000000
            S    1   1.00
                  0.0185000              1.0000000
            P    6   1.00
                  9.9926800              0.1240460
                  6.3831700             -0.3446320
                  1.5696500              0.5711200
                  0.7427790              0.4873560
                  0.3180200              0.1119590
                  0.1141460              0.0019280
            P    6   1.00
                  9.9926800             -0.0346870
                  6.3831700              0.0999320
                  1.5696500             -0.2018840
                  0.7427790             -0.1984590
                  0.3180200              0.1230340
                  0.1141460              0.5955770
            P    6   1.00
                  9.9926800             -0.0771530
                  6.3831700              0.2234940
                  1.5696500             -0.5228040
                  0.7427790             -0.3298980
                  0.3180200              0.7297730
                  0.1141460              0.5372880
            P    1   1.00
                  0.0398630              1.0000000
            P    1   1.00
                  0.0139000              1.0000000
            D    5   1.00
                 10.4126000              0.0150800
                  6.5226600             -0.0622950
                  1.6643000              0.3006490
                  0.7342080              0.4539610
                  0.2974070              0.3490010
            D    5   1.00
                 10.4126000             -0.0198660
                  6.5226600              0.0796630
                  1.6643000             -0.4687940
                  0.7342080             -0.4051740
                  0.2974070              0.5192890
            D    1   1.00
                  0.1075990              1.0000000
            D    1   1.00
                  0.0389000              1.0000000
            F    1   1.00
                  0.8018000              1.0000000
            F    1   1.00
                  0.3357000              1.0000000
            ****
            -Au     0
            S    8   1.00
                 38.0008000              0.0200090
                 23.9725000             -0.1516790
                 15.2182000              0.3639600
                  5.5399900             -0.8213260
                  1.3855100              0.9366410
                  0.6424610              0.4235270
                  0.1564960              0.0162500
                  0.0549100             -0.0009780
            S    8   1.00
                 38.0008000             -0.0053040
                 23.9725000              0.0463180
                 15.2182000             -0.1199400
                  5.5399900              0.3040620
                  1.3855100             -0.4945010
                  0.6424610             -0.2555160
                  0.1564960              0.6091630
                  0.0549100              0.5977670
            S    8   1.00
                 38.0008000              0.0323400
                 23.9725000             -0.1717620
                 15.2182000              0.3395030
                  5.5399900             -0.7461790
                  1.3855100              1.9174980
                  0.6424610             -1.1299310
                  0.1564960             -1.3662840
                  0.0549100              1.4423910
            S    1   1.00
                  0.0549100              1.0000000
            S    1   1.00
                  0.0193000              1.0000000
            P    7   1.00
                 10.3092000              0.1282170
                  6.6276500             -0.3537900
                  1.6744700              0.5662110
                  0.8011160              0.4931710
                  0.3468790              0.1137750
                  0.1227010              0.0025340
                  0.0424280              0.0006790
            P    7   1.00
                 10.3092000             -0.0358850
                  6.6276500              0.1028900
                  1.6744700             -0.2009880
                  0.8011160             -0.2010450
                  0.3468790              0.1165490
                  0.1227010              0.5949690
                  0.0424280              0.4555200
            P    7   1.00
                 10.3092000             -0.0772420
                  6.6276500              0.2226110
                  1.6744700             -0.4953530
                  0.8011160             -0.3607470
                  0.3468790              0.7100000
                  0.1227010              0.5688390
                  0.0424280              0.0011930
            P    1   1.00
                  0.0424280              1.0000000
            P    1   1.00
                  0.0147000              1.0000000
            D    6   1.00
                 11.0027000              0.0164670
                  6.8916600             -0.0680130
                  1.8080800              0.2994920
                  0.8210510              0.4543030
                  0.3441610              0.3442240
                  0.1297430              0.1212560
            D    6   1.00
                 11.0027000             -0.0236280
                  6.8916600              0.0956720
                  1.8080800             -0.5412940
                  0.8210510             -0.3955330
                  0.3441610              0.6191650
                  0.1297430              0.4682760
            D    1   1.00
                  0.1297430              1.0000000
            D    1   1.00
                  0.0489000              1.0000000
            F    1   1.00
                  0.8919000              1.0000000
            F    1   1.00
                  0.3789000              1.0000000
            ****
            -Hg     0
            S    8   1.00
                 41.4804000              0.0100720
                 22.5328000             -0.1147810
                 14.0790000              0.3564080
                  5.7247400             -0.8484430
                  1.4794800              0.9405960
                  0.6882660              0.4353290
                  0.1641810              0.0131780
                  0.0572230             -0.0023140
            S    8   1.00
                 41.4804000              0.0020320
                 22.5328000             -0.0323140
                 14.0790000              0.1153500
                  5.7247400             -0.3177630
                  1.4794800              0.5135230
                  0.6882660              0.2500500
                  0.1641810             -0.6488410
                  0.0572230             -0.5599430
            S    8   1.00
                 41.4804000              0.0218280
                 22.5328000             -0.1555640
                 14.0790000              0.3860250
                  5.7247400             -0.8961040
                  1.4794800              2.3321950
                  0.6882660             -1.5976600
                  0.1641810             -1.0536460
                  0.0572230              1.2895360
            S    1   1.00
                  0.0572230              1.0000000
            S    1   1.00
                  0.0199000              1.0000000
            P    7   1.00
                 10.5805000              0.1286920
                  6.8053900             -0.3608420
                  1.7901600              0.5641170
                  0.8622610              0.5002740
                  0.3752770              0.1137850
                  0.1284210              0.0029390
                  0.0434470              0.0004880
            P    7   1.00
                 10.5805000             -0.0344430
                  6.8053900              0.1009290
                  1.7901600             -0.1924390
                  0.8622610             -0.1960690
                  0.3752770              0.1042040
                  0.1284210              0.5873870
                  0.0434470              0.4727830
            P    7   1.00
                 10.5805000              0.0714680
                  6.8053900             -0.2108590
                  1.7901600              0.4452040
                  0.8622610              0.3916080
                  0.3752770             -0.6670830
                  0.1284210             -0.6195740
                  0.0434470             -0.0009090
            P    1   1.00
                  0.0434470              1.0000000
            P    1   1.00
                  0.0147000              1.0000000
            D    6   1.00
                 11.5841000              0.0167290
                  7.2487900             -0.0695580
                  1.9366200              0.3034370
                  0.8987480              0.4548780
                  0.3869310              0.3368080
                  0.1504660              0.1130160
            D    6   1.00
                 11.5841000             -0.0249840
                  7.2487900              0.1041030
                  1.9366200             -0.6169860
                  0.8987480             -0.3538260
                  0.3869310              0.6872800
                  0.1504660              0.3930900
            D    1   1.00
                  0.1504660              1.0000000
            D    1   1.00
                  0.0585000              1.0000000
            F    1   1.00
                  0.9974000              1.0000000
            F    1   1.00
                  0.4377000              1.0000000
            ****
            -Tl     0
            S    8   1.00
                 36.1096000              0.0229790
                 22.5732000             -0.1728970
                 14.1144000              0.4807030
                  6.1597600             -0.9532140
                  1.5706900              0.9608670
                  0.7459610              0.4319720
                  0.1958840              0.0131990
                  0.0710030             -0.0021060
            S    8   1.00
                 36.1096000              0.0059010
                 22.5732000             -0.0544410
                 14.1144000              0.1709120
                  6.1597600             -0.3868060
                  1.5706900              0.5717530
                  0.7459610              0.2895580
                  0.1958840             -0.7163850
                  0.0710030             -0.5289600
            S    1   1.00
                  0.1958840              1.0000000
            S    1   1.00
                  0.0710030              1.0000000
            S    1   1.00
                  0.0206000              1.0000000
            P    6   1.00
                 10.3856000              0.1621170
                  7.0093900             -0.4046950
                  1.7768800              0.6949780
                  0.7479420              0.4664960
                  0.1768080              0.0280130
                  0.0515320             -0.0041730
            P    6   1.00
                 10.3856000             -0.0391990
                  7.0093900              0.1017260
                  1.7768800             -0.2199420
                  0.7479420             -0.1194500
                  0.1768080              0.4597680
                  0.0515320              0.6763890
            P    1   1.00
                  0.0515320              1.0000000
            P    1   1.00
                  0.0130000              1.0000000
            D    6   1.00
                 10.9087000              0.0217120
                  6.8364900             -0.0832690
                  1.9974900              0.3418070
                  0.9144720              0.4833160
                  0.3895180              0.3047550
                  0.1501000              0.0649830
            D    1   1.00
                  0.1501000              1.0000000
            D    1   1.00
                  0.0437000              1.0000000
            ****
            -Pb     0
            S    8   1.00
                 37.4583000              0.0248240
                 23.3170000             -0.1810620
                 14.5759000              0.5007060
                  6.4337600             -0.9797370
                  1.6671900              0.9666300
                  0.8077320              0.4364870
                  0.2270840              0.0136860
                  0.0842520             -0.0020210
            S    8   1.00
                 37.4583000              0.0067850
                 23.3170000             -0.0601870
                 14.5759000              0.1889710
                  6.4337600             -0.4248380
                  1.6671900              0.6220350
                  0.8077320              0.3160880
                  0.2270840             -0.7594740
                  0.0842520             -0.5151310
            S    1   1.00
                  0.2270840              1.0000000
            S    1   1.00
                  0.0842520              1.0000000
            S    1   1.00
                  0.0278000              1.0000000
            P    6   1.00
                 10.6186000              0.1701740
                  7.1878100             -0.4241790
                  1.8943900              0.6934430
                  0.8167090              0.4737730
                  0.2036880              0.0290470
                  0.0649730             -0.0043860
            P    6   1.00
                 10.6186000             -0.0479540
                  7.1878100              0.1245560
                  1.8943900             -0.2597760
                  0.8167090             -0.1414800
                  0.2036880              0.5317690
                  0.0649730              0.6087590
            P    1   1.00
                  0.0649730              1.0000000
            P    1   1.00
                  0.0197000              1.0000000
            D    6   1.00
                 13.7266000              0.0107870
                  6.9898300             -0.0666500
                  2.1735200              0.3342590
                  1.0281200              0.4826840
                  0.4558570              0.3004140
                  0.1822000              0.0632580
            D    1   1.00
                  0.1822000              1.0000000
            D    1   1.00
                  0.0609000              1.0000000
            ****
            -Bi     0
            S    8   1.00
                211.8210000              0.0010880
                 21.3262000             -0.1058620
                 13.3654000              0.5308080
                  6.9461000             -1.0502650
                  1.7122900              0.9958560
                  0.8391070              0.3989520
                  0.2553640              0.0117780
                  0.0967000             -0.0014700
            S    8   1.00
                211.8210000              0.0004220
                 21.3262000             -0.0385370
                 13.3654000              0.2172380
                  6.9461000             -0.4810970
                  1.7122900              0.7015950
                  0.8391070              0.2905200
                  0.2553640             -0.7997780
                  0.0967000             -0.4961310
            S    1   1.00
                  0.2553640              1.0000000
            S    1   1.00
                  0.0967000              1.0000000
            S    1   1.00
                  0.0317000              1.0000000
            P    6   1.00
                 11.0644000              0.1672490
                  7.4500000             -0.4252620
                  2.0106900              0.6925250
                  0.8883210              0.4753740
                  0.2363690              0.0298590
                  0.0792900             -0.0044930
            P    6   1.00
                 11.0644000             -0.0522010
                  7.4500000              0.1390830
                  2.0106900             -0.2935560
                  0.8883210             -0.1585740
                  0.2363690              0.5743620
                  0.0792900              0.5726780
            P    1   1.00
                  0.0792900              1.0000000
            P    1   1.00
                  0.0254000              1.0000000
            D    6   1.00
                 16.2461000              0.0078080
                  6.9836300             -0.0668310
                  2.3747600              0.3241400
                  1.1537200              0.4858310
                  0.5259740              0.3010560
                  0.2151000              0.0631960
            D    1   1.00
                  0.2151000              1.0000000
            D    1   1.00
                  0.0745000              1.0000000
            ****
            -Po     0
            S    8   1.00
                295.3900000              0.0013830
                 21.2683000             -0.1050610
                 13.3379000              0.5914250
                  7.3652100             -1.1156970
                  1.7892000              1.0191620
                  0.8849940              0.3798790
                  0.2857870              0.0107810
                  0.1093240             -0.0011440
            S    8   1.00
                295.3900000              0.0006830
                 21.2683000             -0.0385730
                 13.3379000              0.2519580
                  7.3652100             -0.5330160
                  1.7892000              0.7669010
                  0.8849940              0.2818780
                  0.2857870             -0.8394770
                  0.1093240             -0.4792720
            S    1   1.00
                  0.2857870              1.0000000
            S    1   1.00
                  0.1093240              1.0000000
            S    1   1.00
                  0.0359000              1.0000000
            P    6   1.00
                 11.5069000              0.1663640
                  7.7299100             -0.4272350
                  2.1189400              0.6969640
                  0.9553230              0.4713590
                  0.2683520              0.0299870
                  0.0884940             -0.0034870
            P    6   1.00
                 11.5069000             -0.0559100
                  7.7299100              0.1511230
                  2.1189400             -0.3261600
                  0.9553230             -0.1614090
                  0.2683520              0.6016150
                  0.0884940              0.5559720
            P    1   1.00
                  0.0884940              1.0000000
            P    1   1.00
                  0.0278000              1.0000000
            D    6   1.00
                 18.7130000              0.0066940
                  7.0570800             -0.0671040
                  2.5506200              0.3257980
                  1.2506900              0.4957630
                  0.5742560              0.2931060
                  0.2330000              0.0541620
            D    1   1.00
                  0.2330000              1.0000000
            D    1   1.00
                  0.0895000              1.0000000
            ****
            -At     0
            S    8   1.00
                304.0310000              0.0010310
                 22.4085000             -0.1018690
                 14.0490000              0.5632730
                  7.5895000             -1.1045120
                  1.8949400              1.0263640
                  0.9523580              0.3833240
                  0.3170410              0.0113590
                  0.1224900             -0.0011400
            S    8   1.00
                304.0310000              0.0004960
                 22.4085000             -0.0387430
                 14.0490000              0.2490070
                  7.5895000             -0.5516910
                  1.8949400              0.8155580
                  0.9523580              0.2868020
                  0.3170410             -0.8682780
                  0.1224900             -0.4694960
            S    1   1.00
                  0.3170410              1.0000000
            S    1   1.00
                  0.1224900              1.0000000
            S    1   1.00
                  0.0404000              1.0000000
            P    6   1.00
                 12.0093000              0.1631810
                  8.0330000             -0.4244130
                  2.2239300              0.7031340
                  1.0213300              0.4641680
                  0.3012660              0.0302600
                  0.0999030             -0.0026180
            P    6   1.00
                 12.0093000             -0.0583630
                  8.0330000              0.1606310
                  2.2239300             -0.3589420
                  1.0213300             -0.1621230
                  0.3012660              0.6248880
                  0.0999030              0.5397840
            P    1   1.00
                  0.0999030              1.0000000
            P    1   1.00
                  0.0313000              1.0000000
            D    6   1.00
                 21.3084000              0.0061410
                  7.0207600             -0.0706690
                  2.7689800              0.3190200
                  1.3731400              0.5044700
                  0.6368040              0.2924810
                  0.2593000              0.0514950
            D    1   1.00
                  0.2593000              1.0000000
            D    1   1.00
                  0.1073000              1.0000000
            ****
            -Rn     0
            S    8   1.00
                383.5850000              0.0015720
                 23.2936000             -0.0761810
                 14.6096000              0.4785080
                  7.7319900             -1.0439020
                  1.9942400              1.0190710
                  1.0240700              0.3914520
                  0.3454220              0.0127820
                  0.1350810             -0.0012970
            S    8   1.00
                383.5850000              0.0009020
                 23.2936000             -0.0265350
                 14.6096000              0.2148510
                  7.7319900             -0.5453780
                  1.9942400              0.8694020
                  1.0240700              0.2728620
                  0.3454220             -0.8929670
                  0.1350810             -0.4539150
            S    1   1.00
                  0.3454220              1.0000000
            S    1   1.00
                  0.1350810              1.0000000
            S    1   1.00
                  0.0449000              1.0000000
            P    6   1.00
                 12.4992000              0.1629940
                  8.3397600             -0.4262290
                  2.3359100              0.7107760
                  1.0901900              0.4580860
                  0.3348980              0.0292130
                  0.1125460             -0.0031070
            P    6   1.00
                 12.4992000             -0.0609340
                  8.3397600              0.1694830
                  2.3359100             -0.3880550
                  1.0901900             -0.1612760
                  0.3348980              0.6446740
                  0.1125460              0.5255260
            P    1   1.00
                  0.1125460              1.0000000
            P    1   1.00
                  0.0348000              1.0000000
            D    6   1.00
                 24.1705000              0.0058780
                  6.9459900             -0.0765200
                  3.0380900              0.3071660
                  1.5168400              0.5141680
                  0.7091570              0.2972850
                  0.2888000              0.0512000
            D    1   1.00
                  0.2888000              1.0000000
            D    1   1.00
                  0.1251000              1.0000000
            ****
            
            -Y     0
            Y-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      7.85827500           135.13497400
            2      3.38212800            15.41163200
            p-g potential
              4
            2      6.84979100            29.25143700
            2      6.71009200            58.50836300
            2      3.04215900             3.78024300
            2      2.93733000             7.67654700
            d-g potential
              4
            2      5.41631500            11.84991100
            2      5.33341600            17.77810300
            2      1.97621200             2.06238300
            2      1.96111100             3.07565000
            f-g potential
              2
            2      5.02859000            -6.92807800
            2      5.00558200            -9.15509900
            -ZR     0
            ZR-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      8.63652800           150.24299400
            2      3.71763900            18.78003600
            p-g potential
              4
            2      7.62672800            33.19279100
            2      7.45320700            66.38903900
            2      3.35838900             4.62072600
            2      3.22973800             9.26027000
            d-g potential
              4
            2      5.93808600            13.99338300
            2      5.82554400            20.99588200
            2      2.20501900             2.28516600
            2      2.20629200             3.44126000
            f-g potential
              2
            2      4.80021500            -5.23932000
            2      4.79899200            -6.98742400
            -NB     0
            NB-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      9.37657800           165.15673600
            2      4.04357200            21.82395100
            p-g potential
              4
            2      8.36360900            37.24928400
            2      8.16689800            74.50738900
            2      3.69307500             5.43948600
            2      3.55104700            10.91325200
            d-g potential
              4
            2      6.68910800            15.21454900
            2      6.53719300            22.83350800
            2      2.55111800             3.00005200
            2      2.56789600             4.55373400
            f-g potential
              2
            2      5.56828500            -6.28135400
            2      5.67137200            -8.75564400
            -MO     0
            MO-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     10.09700000           180.07685300
            2      4.37567000            24.71592000
            p-g potential
              4
            2      9.12656400            41.22767800
            2      8.86322300            82.45267000
            2      4.04494800             6.34509200
            2      3.86665700            12.45842300
            d-g potential
              4
            2      7.53575400            19.30874400
            2      7.27897600            28.97767400
            2      2.76320500             3.18951600
            2      2.77208500             4.70016900
            f-g potential
              2
            2      6.30663300            -7.17888800
            2      6.35644800            -9.74597800
            -TC     0
            TC-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     10.79936900           195.09130300
            2      4.70725700            27.34041300
            p-g potential
              4
            2      9.82669900            45.06081200
            2      9.56111500            90.11729500
            2      4.37857800             7.07051700
            2      4.19090700            14.04801900
            d-g potential
              4
            2      8.33604500            21.65775500
            2      8.24453300            32.47195900
            2      3.09370700             3.78952500
            2      3.16872200             6.05343000
            f-g potential
              2
            2      7.04094000            -7.99562300
            2      7.06947300           -10.74569600
            -RU     0
            RU-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     11.50059000           209.78649300
            2      5.06857500            30.21430700
            p-g potential
              4
            2     10.53263400            48.75124400
            2     10.19201000            97.49652900
            2      4.73489200             7.86018800
            2      4.50906500            15.32975100
            d-g potential
              4
            2      8.87797700            26.96750600
            2      8.76612200            40.43230300
            2      3.17019600             3.34075800
            2      3.22885100             5.25635200
            f-g potential
              2
            2      7.82024900            -8.84752500
            2      7.83964700           -11.83551800
            -RH     0
            RH-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.19481600           225.31205400
            2      5.40513700            32.44158200
            p-g potential
              4
            2     11.28075500            52.87282600
            2     10.92724800           105.74552600
            2      5.09011700             8.61934400
            2      4.85183200            16.97345900
            d-g potential
              4
            2      9.13633700            25.10850100
            2      8.96480800            37.69573100
            2      3.64361200             4.20258400
            2      3.63600700             6.29279000
            f-g potential
              2
            2      8.61622800            -9.67356800
            2      8.62943500           -12.89984700
            -PD     0
            PD-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.79882500           240.26278900
            2      5.80052800            34.72996100
            p-g potential
              4
            2     11.87469700            56.74692900
            2     11.47433500           113.44441700
            2      5.51599900             9.34563900
            2      5.24804300            18.34544700
            d-g potential
              4
            2      8.50221200            28.59555400
            2      7.98332400            43.45392100
            2      3.10762800             1.85228600
            2      2.47673400             1.40676500
            f-g potential
              2
            2      9.67957100           -10.98725500
            2      9.69134900           -14.62619000
            -AG     0
            AG-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.5677140            255.0547710
            2      6.9976620             36.9833930
            p-g potential
              4
            2     11.3164960             60.7157050
            2     10.9580630            121.4438890
            2      7.1114000             10.1718660
            2      6.7733190             20.4865640
            d-g potential
              4
            2      8.9284370             29.5049380
            2     11.1025670             44.0187360
            2      5.5432120              5.3683330
            2      3.9288350              7.4083750
            f-g potential
              2
            2     11.0129130            -12.6234030
            2     11.0198980            -16.7643270
            -CD     0
            CD-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     13.3551760            270.0394480
            2      7.3083780             38.8777660
            p-g potential
              4
            2     12.6597280             64.6074700
            2     12.2896390            129.2194450
            2      6.7861760             10.6225580
            2      6.4007430             21.2650460
            d-g potential
              4
            2     11.1617220             31.6639650
            2     11.2196150             47.4892160
            2      4.5377330              5.1862000
            2      4.3357270              7.5660630
            f-g potential
              2
            2     11.4789860            -12.6327850
            2     11.4870270            -16.7601710
            -IN     0
            IN-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     15.3928220            281.1223500
            2      8.0558640             61.9014700
            p-g potential
              4
            2     13.9286720             67.4621540
            2     13.3472340            134.9492500
            2      7.6141320             14.7461400
            2      7.3183650             29.6392620
            d-g potential
              4
            2     14.0347150             35.4932540
            2     14.5116160             53.1787730
            2      5.5505500              9.1772810
            2      5.0594150             12.3924100
            f-g potential
              2
            2     12.5390560            -13.7280780
            2     12.5525610            -18.2068660
            -SN     0
            SN-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     17.4204140            279.9886820
            2      7.6311550             62.3778100
            p-g potential
              4
            2     16.1310240             66.1625230
            2     15.6280770            132.1743960
            2      7.3256080             16.3394170
            2      6.9425190             32.4889590
            d-g potential
              4
            2     15.5149760             36.3874410
            2     15.1881600             54.5078410
            2      5.4560240              8.6968230
            2      5.3631050             12.8402080
            f-g potential
              2
            2     12.2823480            -12.5763330
            2     12.2721500            -16.5959440
            -SB     0
            SB-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     16.3308650            281.0715810
            2      8.5565420             61.7166040
            p-g potential
              4
            2     14.4703370             67.4573800
            2     13.8161940            134.9335030
            2      8.4249240             14.7163440
            2      8.0927280             29.5185120
            d-g potential
              4
            2     14.8863310             35.4478150
            2     15.1463190             53.1434660
            2      5.9082670              9.1792230
            2      5.5943220             13.2402530
            f-g potential
              2
            2     14.4449780            -15.3668010
            2     14.4492950            -20.2961380
            -TE     0
            TE-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     16.8144730            281.0458430
            2      8.7935260             61.6206560
            p-g potential
              4
            2     14.8778010             67.4494640
            2     14.2697310            134.9043040
            2      8.7244350             14.6895470
            2      8.2915150             29.4150630
            d-g potential
              4
            2     15.2050080             35.4320570
            2     15.2258480             53.1356870
            2      6.0717690              9.0698020
            2      5.8047600             13.1223040
            f-g potential
              2
            2     15.2061680            -15.7454500
            2     15.2017020            -20.7424480
            -I     0
            I-ECP     4     28
            g potential
              1
            2      1.00000000             0.00000000
            s-g potential
              3
            2     40.03337600            49.98964900
            2     17.30057600           281.00655600
            2      8.85172000            61.41673900
            p-g potential
              4
            2     15.72014100            67.41623900
            2     15.20822200           134.80769600
            2      8.29418600            14.56654800
            2      7.75394900            28.96842200
            d-g potential
              4
            2     13.81775100            35.53875600
            2     13.58780500            53.33975900
            2      6.94763000             9.71646600
            2      6.96009900            14.97750000
            f-g potential
              4
            2     18.52295000           -20.17661800
            2     18.25103500           -26.08807700
            2      7.55790100            -0.22043400
            2      7.59740400            -0.22164600
            -XE     0
            XE-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              3
            2     40.0051840             49.9979620
            2     17.8122140            281.0133030
            2      9.3041500             61.5382550
            p-g potential
              4
            2     15.7017720             67.4391420
            2     15.2586080            134.8747110
            2      9.2921840             14.6633000
            2      8.5590030             29.3547300
            d-g potential
              6
            2     15.1856000             35.4369080
            2     14.2845000             53.1957720
            2      7.1218890              9.0462320
            2      6.9919630             13.2236810
            2      0.6239460              0.0848530
            2      0.6472840              0.0441550
            f-g potential
              4
            2     20.8815570            -23.0892950
            2     20.7834430            -30.0744750
            2      5.2533890             -0.2882270
            2      5.3611880             -0.3869240
            -HF     0
            HF-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              3
            2     10.24885600           478.23740400
            4     10.72912700             0.38802400
            2      1.96485600            -1.07123200
            p-h potential
              6
            2      8.68346200           101.04681800
            2      7.91692000           212.19776100
            4      9.37924300             0.13264600
            4      8.24420900             0.45310800
            2      1.59668600            -0.40791400
            2      1.71028100            -0.56181700
            d-h potential
              6
            2      5.18955700            43.11546700
            2      5.25322900            65.93473200
            4      5.93787100             0.02591200
            4      5.71290600             0.03374100
            2      1.01485600            -0.28057900
            2      0.47371200            -0.08484900
            f-h potential
              2
            2      1.91260800             4.81180100
            2      1.88074000             6.41857400
            g-h potential
              2
            2      2.72418000            -4.63658500
            2      2.70895300            -5.76728800
            -TA     0
            TA-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              3
            2     10.31806900           454.60064900
            4     10.54026700             2.83797500
            2      2.57472600            -0.81473600
            p-h potential
              6
            2      8.74334200            96.91078300
            2      7.91622300           195.85043200
            4      9.27573600             4.81252400
            4      8.10167500             6.33851200
            2      2.07712700            -0.45917300
            2      2.75037200            -0.64458600
            d-h potential
              6
            2      5.44731400            45.96997600
            2      5.21254500            69.63897200
            4      5.88435800             0.80293300
            4      5.64957900             0.42959500
            2      1.38818000            -0.30722700
            2      1.29439800            -0.46156000
            f-h potential
              2
            2      2.16127500             5.75777300
            2      2.12593900             7.67816700
            g-h potential
              2
            2      3.14592000            -5.68406600
            2      3.12794200            -7.06231300
            -W     0
            W-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     11.06379500           419.22759900
            2      8.21764100            41.19130700
            p-h potential
              6
            2      9.33818800           107.34811000
            2      8.43044800           214.69956800
            4      9.49002000             0.02544200
            4      9.48994700             0.05189500
            2      1.88299700            -0.11718400
            2      1.90697200             0.29668900
            d-h potential
              6
            2      6.20543300            58.88127900
            2      6.12215700            98.68355600
            4      6.27455600             0.01953700
            4      6.22637500             0.02195600
            2      1.96387500            -0.08857700
            2      1.88828700            -0.20972600
            f-h potential
              2
            2      2.30795300             6.23247200
            2      2.27060900             8.31134500
            g-h potential
              2
            2      3.58349100            -6.80294400
            2      3.56251500            -8.44323200
            -RE     0
            RE-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     12.16381400           421.97030000
            2      7.10759500            50.13443900
            p-h potential
              4
            2      9.68459700            88.48191000
            2      9.47621400           176.78722000
            2      7.66806600            10.43433800
            2      5.05515600            20.45874300
            d-h potential
              4
            2      6.50988800            43.16243100
            2      6.09121600            64.76775900
            2      4.16400600             5.34030100
            2      4.40737900             8.24333200
            f-h potential
              2
            2      2.56265800             7.24454300
            2      2.52154900             9.65926600
            g-h potential
              2
            2      4.03459900            -7.97494000
            2      4.00962800            -9.88273600
            -OS     0
            OS-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     13.00200100           424.39037600
            2      6.96276300            57.12250300
            p-h potential
              4
            2     10.49894100            88.27900300
            2      9.99252300           176.48606400
            2      6.58824800            11.71501200
            2      5.03716700            22.91500600
            d-h potential
              4
            2      7.08344100            44.77770800
            2      6.72117900            67.15364800
            2      3.79462600             5.55038700
            2      3.74812500             8.22010400
            f-h potential
              2
            2      2.82627600             8.32833200
            2      2.78119800            11.10310200
            g-h potential
              2
            2      4.49698100            -9.18134300
            2      4.46773800           -11.36160400
            -IR     0
            IR-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     13.83147400           426.95814900
            2      7.04791400            65.33881300
            p-h potential
              4
            2     11.10643300            88.07544200
            2     10.45655200           176.12477000
            2      6.37961400            12.68226000
            2      5.06472600            24.63594900
            d-h potential
              4
            2      7.54875400            46.43325800
            2      7.26530800            69.63807400
            2      3.80096900             6.15024800
            2      3.71828000             9.46356000
            f-h potential
              2
            2      3.09870600             9.48361000
            2      3.04946100            12.64274200
            g-h potential
              2
            2      4.96979000           -10.41069700
            2      4.93561400           -12.86319600
            -PT     0
            PT-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     14.60450000           429.64608700
            2      7.21828700            73.15688400
            p-h potential
              4
            2     11.57716200            88.02291700
            2     10.88384300           175.99819600
            2      6.42440300            13.68227400
            2      5.22419800            27.41465100
            d-h potential
              4
            2      7.69961000            43.55785200
            2      7.55080800            65.36910800
            2      3.96116400             7.01859600
            2      3.87277700            11.39173300
            f-h potential
              2
            2      3.37986900            10.71022000
            2      3.32625500            14.27812500
            g-h potential
              2
            2      5.45202000           -11.65174900
            2      5.41258500           -14.37552500
            -AU     0
            AU-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.5232180            426.6418670
            2      6.2643840             36.8006680
            p-h potential
              4
            2     11.4138670             87.0020910
            2     10.3292150            174.0043700
            2      5.7074240              8.8706100
            2      4.8281650             17.9024380
            d-h potential
              4
            2      7.4309630             49.8836550
            2      8.3219900             74.6845490
            2      4.6096420              6.4862270
            2      3.5115070              9.5468210
            f-h potential
              2
            2      3.0846390              8.7916400
            2      3.0247430             11.6584560
            g-h potential
              2
            2      3.9784420             -5.2343370
            2      4.0114910             -6.7381420
            -HG     0
            HG-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.4130710            275.7747970
            2      6.8979130             49.2678980
            p-h potential
              4
            2     11.3103200             80.5069840
            2     10.2107730            161.0348240
            2      5.9398040              9.0834160
            2      5.0197550             18.3677730
            d-h potential
              4
            2      8.4078950             51.1372560
            2      8.2140860             76.7074590
            2      4.0126120              6.5618210
            2      3.7953980              9.8180700
            f-h potential
              2
            2      3.2731060              9.4290010
            2      3.2083210             12.4948560
            g-h potential
              2
            2      4.4852960             -6.3384140
            2      4.5132000             -8.0998630
            -TL     0
            TL-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.1678050            281.2846630
            2      8.2949090             62.4342510
            p-h potential
              4
            2      7.1514920              4.6334080
            2      5.1728650              9.3417560
            2      9.8910720             72.2992530
            2      9.0033910            144.5580370
            d-h potential
              4
            2      7.1302180             35.9430390
            2      6.9269060             53.9095930
            2      5.4175700             10.3819390
            2      5.1386810             15.5838220
            f-h potential
              4
            2      5.6263990             15.8254880
            2      5.5489520             21.1040210
            2      2.8749460              2.9151270
            2      2.8214510              3.8969030
            g-h potential
              4
            2      6.6790570             -7.4945340
            2      6.7068350             -9.5405750
            2      7.2092840             -7.7979920
            2      7.0709640             -9.2595240
            -PB     0
            PB-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.2963030            281.2854990
            2      8.6326340             62.5202170
            p-h potential
              4
            2     10.2417900             72.2768970
            2      8.9241760            144.5910830
            2      6.5813420              4.7586930
            2      6.2554030              9.9406210
            d-h potential
              4
            2      7.7543360             35.8485070
            2      7.7202810             53.7243420
            2      4.9702640             10.1152560
            2      4.5637890             14.8337310
            f-h potential
              2
            2      3.8875120             12.2098920
            2      3.8119630             16.1902910
            g-h potential
              2
            2      5.6915770             -9.0966650
            2      5.7155670            -11.5319960
            -BI     0
            BI-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.0430900            283.2642270
            2      8.2216820             62.4719590
            p-h potential
              4
            2     10.4677770             72.0014990
            2      9.1189010            144.0022770
            2      6.7547910              5.0079450
            2      6.2525920              9.9915500
            d-h potential
              4
            2      8.0814740             36.3962590
            2      7.8905950             54.5976640
            2      4.9555560              9.9842940
            2      4.7045590             14.9814850
            f-h potential
              2
            2      4.2145460             13.7133830
            2      4.1334000             18.1943080
            g-h potential
              2
            2      6.2057090            -10.2474430
            2      6.2277820            -12.9557100
            -PO     0
            PO-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.2772270            283.2447060
            2      8.3995180             62.3964610
            p-h potential
              4
            2     10.6656820             71.9917160
            2      9.2837530            143.9718710
            2      6.8727490              4.9496150
            2      6.3261500              9.7404990
            d-h potential
              4
            2      8.2148660             36.3783830
            2      8.0086960             54.5627150
            2      5.0552270              9.8894990
            2      4.7825530             14.6938770
            f-h potential
              4
            2      5.0132700             17.4282950
            2      4.9846400             23.3803530
            2      1.3267600              0.1633920
            2      1.5287580              0.3245660
            g-h potential
              2
            2      6.7715260            -11.5632940
            2      6.7779250            -14.5097880
            -AT     0
            AT-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              3
            2     30.2008320             49.9571580
            2     13.6123060            283.2103710
            2      8.5293400             62.2810520
            p-h potential
              4
            2     10.8540650             71.9823710
            2      9.4682290            143.9035320
            2      7.0311140              4.8717590
            2      6.1438580              8.9830590
            d-h potential
              4
            2      8.3135150             36.3632370
            2      7.9989650             54.5489700
            2      5.1799660              9.7762850
            2      4.9422260             14.2647550
            f-h potential
              4
            2      5.8121630             19.8701980
            2      5.7537150             26.4164520
            2      2.5134720              0.9949700
            2      2.5362610              1.4907010
            g-h potential
              4
            2      9.8957780            -22.2232030
            2      9.7373340            -26.7154760
            2      3.0133310             -0.3730440
            2      3.0977630             -0.4859460
            -RN     0
            RN-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              3
            2     30.1512420             49.9655510
            2     14.5212410            283.0700000
            2      8.0520380             62.0028700
            p-h potential
              4
            2     11.0099420             71.9691190
            2      9.6176250            143.8605590
            2      7.3360080              4.7147610
            2      6.4062530              9.0130650
            d-h potential
              4
            2      8.3692200             36.3683650
            2      8.1169750             54.5517610
            2      5.3536560              9.6344870
            2      5.0972120             14.3879020
            f-h potential
              4
            2      6.3485710             21.7972900
            2      6.2959490             28.9468050
            2      2.8821180              1.4473650
            2      2.9080480              2.1779640
            g-h potential
              4
            2     11.0152050            -25.2280950
            2     10.9098530            -30.5661210
            2      3.4827610             -0.5748000
            2      3.6004180             -0.7795380
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/M11_augccpVDZ/Gau-18940.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/M11_augccpVDZ/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     18960.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                12-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=11_L-cysteine_conformer03_STD_M11_augccpVDZ
 ----------------------------------------------------------------------
 #P M11/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA Gu
 ess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-64,75=-5,116=-2/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Thu Aug 12 20:55:59 2021, MaxMem=  5368709120 cpu:               1.2 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "11_L-cysteine_conformer03_STD_M11_augccpVDZ.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                -0.845083000000     -0.629592000000     -0.368271000000
  S                                                -2.550001000000     -0.095448000000      0.006088000000
  C                                                 0.226047000000      0.230257000000      0.301697000000
  N                                                 0.230514000000      1.644976000000     -0.071029000000
  C                                                 1.626082000000     -0.372622000000      0.070101000000
  O                                                 1.833639000000     -1.553873000000      0.022374000000
  O                                                 2.594384000000      0.543967000000     -0.033960000000
  H                                                 0.080049000000      0.184070000000      1.385128000000
  H                                                -0.754916000000     -0.556797000000     -1.454089000000
  H                                                -0.711209000000     -1.674807000000     -0.104070000000
  H                                                 2.140357000000      1.414613000000      0.015206000000
  H                                                 0.043667000000      1.756367000000     -1.062669000000
  H                                                -0.495184000000      2.149627000000      0.421558000000
  H                                                -2.582802000000     -0.549740000000      1.270248000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          32          12          14          12          16          16           1           1           1
 AtmWgt=  12.0000000  31.9720718  12.0000000  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           2           0           0           0           1           1           1
 AtZEff=   3.6000000  13.6000000   3.6000000   4.5500000   3.6000000   5.6000000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000  16.0000000   6.0000000   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Thu Aug 12 20:56:00 2021, MaxMem=  5368709120 cpu:               1.0 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.845083   -0.629592   -0.368271
      2         16           0       -2.550001   -0.095448    0.006088
      3          6           0        0.226047    0.230257    0.301697
      4          7           0        0.230514    1.644976   -0.071029
      5          6           0        1.626082   -0.372622    0.070101
      6          8           0        1.833639   -1.553873    0.022374
      7          8           0        2.594384    0.543967   -0.033960
      8          1           0        0.080049    0.184070    1.385128
      9          1           0       -0.754916   -0.556797   -1.454089
     10          1           0       -0.711209   -1.674807   -0.104070
     11          1           0        2.140357    1.414613    0.015206
     12          1           0        0.043667    1.756367   -1.062669
     13          1           0       -0.495184    2.149627    0.421558
     14          1           0       -2.582802   -0.549740    1.270248
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.825431   0.000000
     3  C    1.528240   2.810678   0.000000
     4  N    2.533559   3.281202   1.463002   0.000000
     5  C    2.522867   4.185761   1.541816   2.457281   0.000000
     6  O    2.860498   4.619910   2.417745   3.579297   1.200297
     7  O    3.649512   5.184125   2.412488   2.607964   1.337375
     8  H    2.142971   2.982791   1.094199   2.068158   2.104619
     9  H    1.091984   2.359511   2.159752   2.780599   2.833060
    10  H    1.086370   2.426451   2.161565   3.450926   2.681222
    11  H    3.638500   4.927456   2.269220   1.925618   1.860565
    12  H    2.639103   3.361335   2.055181   1.015219   2.884406
    13  H    2.910381   3.071685   2.053904   1.011905   3.314367
    14  H    2.389726   1.343710   3.071827   3.811896   4.380232
                    6          7          8          9         10
     6  O    0.000000
     7  O    2.232227   0.000000
     8  H    2.820039   2.909505   0.000000
     9  H    3.142407   3.800823   3.050771   0.000000
    10  H    2.550856   3.981811   2.509825   1.753399   0.000000
    11  H    2.984298   0.983149   2.763294   3.798406   4.205969
    12  H    3.916504   3.005713   2.909493   2.478240   3.641662
    13  H    4.393026   3.511562   2.263355   3.303066   3.866426
    14  H    4.697917   5.449808   2.764498   3.280736   2.580191
                   11         12         13         14
    11  H    0.000000
    12  H    2.382167   0.000000
    13  H    2.766124   1.627250   0.000000
    14  H    5.267072   4.202258   3.516391   0.000000
 Stoichiometry    C3H7NO2S
 Framework group  C1[X(C3H7NO2S)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.08D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.845083   -0.629592   -0.368271
      2         16           0       -2.550001   -0.095448    0.006088
      3          6           0        0.226047    0.230257    0.301697
      4          7           0        0.230514    1.644976   -0.071029
      5          6           0        1.626082   -0.372622    0.070101
      6          8           0        1.833639   -1.553873    0.022374
      7          8           0        2.594384    0.543967   -0.033960
      8          1           0        0.080049    0.184070    1.385128
      9          1           0       -0.754916   -0.556797   -1.454089
     10          1           0       -0.711209   -1.674807   -0.104070
     11          1           0        2.140357    1.414613    0.015206
     12          1           0        0.043667    1.756367   -1.062669
     13          1           0       -0.495184    2.149627    0.421558
     14          1           0       -2.582802   -0.549740    1.270248
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5284471           1.1655463           0.9618237
 Leave Link  202 at Thu Aug 12 20:56:00 2021, MaxMem=  5368709120 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 4 1.00
     Exponent=  1.3010000000D+01 Coefficients=  1.9685000000D-02
     Exponent=  1.9620000000D+00 Coefficients=  1.3797700000D-01
     Exponent=  4.4460000000D-01 Coefficients=  4.7814800000D-01
     Exponent=  1.2200000000D-01 Coefficients=  5.0124000000D-01
 S 1 1.00
     Exponent=  1.2200000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.9740000000D-02 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  7.2700000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.4100000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      5
 S 9 1.00
     Exponent=  6.6650000000D+03 Coefficients=  6.9200000000D-04
     Exponent=  1.0000000000D+03 Coefficients=  5.3290000000D-03
     Exponent=  2.2800000000D+02 Coefficients=  2.7077000000D-02
     Exponent=  6.4710000000D+01 Coefficients=  1.0171800000D-01
     Exponent=  2.1060000000D+01 Coefficients=  2.7474000000D-01
     Exponent=  7.4950000000D+00 Coefficients=  4.4856400000D-01
     Exponent=  2.7970000000D+00 Coefficients=  2.8507400000D-01
     Exponent=  5.2150000000D-01 Coefficients=  1.5204000000D-02
     Exponent=  1.5960000000D-01 Coefficients= -3.1910000000D-03
 S 9 1.00
     Exponent=  6.6650000000D+03 Coefficients= -1.4600000000D-04
     Exponent=  1.0000000000D+03 Coefficients= -1.1540000000D-03
     Exponent=  2.2800000000D+02 Coefficients= -5.7250000000D-03
     Exponent=  6.4710000000D+01 Coefficients= -2.3312000000D-02
     Exponent=  2.1060000000D+01 Coefficients= -6.3955000000D-02
     Exponent=  7.4950000000D+00 Coefficients= -1.4998100000D-01
     Exponent=  2.7970000000D+00 Coefficients= -1.2726200000D-01
     Exponent=  5.2150000000D-01 Coefficients=  5.4452900000D-01
     Exponent=  1.5960000000D-01 Coefficients=  5.8049600000D-01
 S 1 1.00
     Exponent=  1.5960000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  4.6900000000D-02 Coefficients=  1.0000000000D+00
 P 4 1.00
     Exponent=  9.4390000000D+00 Coefficients=  3.8109000000D-02
     Exponent=  2.0020000000D+00 Coefficients=  2.0948000000D-01
     Exponent=  5.4560000000D-01 Coefficients=  5.0855700000D-01
     Exponent=  1.5170000000D-01 Coefficients=  4.6884200000D-01
 P 1 1.00
     Exponent=  1.5170000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  4.0410000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  5.5000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.5100000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4
 S 9 1.00
     Exponent=  9.0460000000D+03 Coefficients=  7.0000000000D-04
     Exponent=  1.3570000000D+03 Coefficients=  5.3890000000D-03
     Exponent=  3.0930000000D+02 Coefficients=  2.7406000000D-02
     Exponent=  8.7730000000D+01 Coefficients=  1.0320700000D-01
     Exponent=  2.8560000000D+01 Coefficients=  2.7872300000D-01
     Exponent=  1.0210000000D+01 Coefficients=  4.4854000000D-01
     Exponent=  3.8380000000D+00 Coefficients=  2.7823800000D-01
     Exponent=  7.4660000000D-01 Coefficients=  1.5440000000D-02
     Exponent=  2.2480000000D-01 Coefficients= -2.8640000000D-03
 S 9 1.00
     Exponent=  9.0460000000D+03 Coefficients= -1.5300000000D-04
     Exponent=  1.3570000000D+03 Coefficients= -1.2080000000D-03
     Exponent=  3.0930000000D+02 Coefficients= -5.9920000000D-03
     Exponent=  8.7730000000D+01 Coefficients= -2.4544000000D-02
     Exponent=  2.8560000000D+01 Coefficients= -6.7459000000D-02
     Exponent=  1.0210000000D+01 Coefficients= -1.5807800000D-01
     Exponent=  3.8380000000D+00 Coefficients= -1.2183100000D-01
     Exponent=  7.4660000000D-01 Coefficients=  5.4900300000D-01
     Exponent=  2.2480000000D-01 Coefficients=  5.7881500000D-01
 S 1 1.00
     Exponent=  2.2480000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.1240000000D-02 Coefficients=  1.0000000000D+00
 P 4 1.00
     Exponent=  1.3550000000D+01 Coefficients=  3.9919000000D-02
     Exponent=  2.9170000000D+00 Coefficients=  2.1716900000D-01
     Exponent=  7.9730000000D-01 Coefficients=  5.1031900000D-01
     Exponent=  2.1850000000D-01 Coefficients=  4.6221400000D-01
 P 1 1.00
     Exponent=  2.1850000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  5.6110000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.1700000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  2.3000000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      7
 S 9 1.00
     Exponent=  1.1720000000D+04 Coefficients=  7.1000000000D-04
     Exponent=  1.7590000000D+03 Coefficients=  5.4700000000D-03
     Exponent=  4.0080000000D+02 Coefficients=  2.7837000000D-02
     Exponent=  1.1370000000D+02 Coefficients=  1.0480000000D-01
     Exponent=  3.7030000000D+01 Coefficients=  2.8306200000D-01
     Exponent=  1.3270000000D+01 Coefficients=  4.4871900000D-01
     Exponent=  5.0250000000D+00 Coefficients=  2.7095200000D-01
     Exponent=  1.0130000000D+00 Coefficients=  1.5458000000D-02
     Exponent=  3.0230000000D-01 Coefficients= -2.5850000000D-03
 S 9 1.00
     Exponent=  1.1720000000D+04 Coefficients= -1.6000000000D-04
     Exponent=  1.7590000000D+03 Coefficients= -1.2630000000D-03
     Exponent=  4.0080000000D+02 Coefficients= -6.2670000000D-03
     Exponent=  1.1370000000D+02 Coefficients= -2.5716000000D-02
     Exponent=  3.7030000000D+01 Coefficients= -7.0924000000D-02
     Exponent=  1.3270000000D+01 Coefficients= -1.6541100000D-01
     Exponent=  5.0250000000D+00 Coefficients= -1.1695500000D-01
     Exponent=  1.0130000000D+00 Coefficients=  5.5736800000D-01
     Exponent=  3.0230000000D-01 Coefficients=  5.7275900000D-01
 S 1 1.00
     Exponent=  3.0230000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.8960000000D-02 Coefficients=  1.0000000000D+00
 P 4 1.00
     Exponent=  1.7700000000D+01 Coefficients=  4.3018000000D-02
     Exponent=  3.8540000000D+00 Coefficients=  2.2891300000D-01
     Exponent=  1.0460000000D+00 Coefficients=  5.0872800000D-01
     Exponent=  2.7530000000D-01 Coefficients=  4.6053100000D-01
 P 1 1.00
     Exponent=  2.7530000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.8560000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1850000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  3.3200000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2
 S 12 1.00
     Exponent=  1.1080000000D+05 Coefficients=  2.4763500000D-04
     Exponent=  1.6610000000D+04 Coefficients=  1.9202600000D-03
     Exponent=  3.7810000000D+03 Coefficients=  9.9619200000D-03
     Exponent=  1.0710000000D+03 Coefficients=  4.0297500000D-02
     Exponent=  3.4980000000D+02 Coefficients=  1.2860400000D-01
     Exponent=  1.2630000000D+02 Coefficients=  3.0348000000D-01
     Exponent=  4.9260000000D+01 Coefficients=  4.2143200000D-01
     Exponent=  2.0160000000D+01 Coefficients=  2.3078100000D-01
     Exponent=  5.7200000000D+00 Coefficients=  1.7897100000D-02
     Exponent=  2.1820000000D+00 Coefficients= -2.9751600000D-03
     Exponent=  4.3270000000D-01 Coefficients=  8.4952200000D-04
     Exponent=  1.5700000000D-01 Coefficients= -3.6793600000D-04
 S 12 1.00
     Exponent=  1.1080000000D+05 Coefficients= -6.8703900000D-05
     Exponent=  1.6610000000D+04 Coefficients= -5.2768100000D-04
     Exponent=  3.7810000000D+03 Coefficients= -2.7967100000D-03
     Exponent=  1.0710000000D+03 Coefficients= -1.1265100000D-02
     Exponent=  3.4980000000D+02 Coefficients= -3.8883400000D-02
     Exponent=  1.2630000000D+02 Coefficients= -9.9502500000D-02
     Exponent=  4.9260000000D+01 Coefficients= -1.9974000000D-01
     Exponent=  2.0160000000D+01 Coefficients= -1.2336000000D-01
     Exponent=  5.7200000000D+00 Coefficients=  5.1319400000D-01
     Exponent=  2.1820000000D+00 Coefficients=  6.0712000000D-01
     Exponent=  4.3270000000D-01 Coefficients=  3.9675300000D-02
     Exponent=  1.5700000000D-01 Coefficients= -9.4686400000D-03
 S 12 1.00
     Exponent=  1.1080000000D+05 Coefficients=  1.9907700000D-05
     Exponent=  1.6610000000D+04 Coefficients=  1.5348300000D-04
     Exponent=  3.7810000000D+03 Coefficients=  8.0950300000D-04
     Exponent=  1.0710000000D+03 Coefficients=  3.2897400000D-03
     Exponent=  3.4980000000D+02 Coefficients=  1.1296700000D-02
     Exponent=  1.2630000000D+02 Coefficients=  2.9638500000D-02
     Exponent=  4.9260000000D+01 Coefficients=  5.9985100000D-02
     Exponent=  2.0160000000D+01 Coefficients=  4.1324800000D-02
     Exponent=  5.7200000000D+00 Coefficients= -2.0747400000D-01
     Exponent=  2.1820000000D+00 Coefficients= -3.9288900000D-01
     Exponent=  4.3270000000D-01 Coefficients=  6.3284000000D-01
     Exponent=  1.5700000000D-01 Coefficients=  5.5692400000D-01
 S 1 1.00
     Exponent=  1.5700000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  5.0700000000D-02 Coefficients=  1.0000000000D+00
 P 8 1.00
     Exponent=  3.9970000000D+02 Coefficients=  4.4754100000D-03
     Exponent=  9.4190000000D+01 Coefficients=  3.4170800000D-02
     Exponent=  2.9750000000D+01 Coefficients=  1.4425000000D-01
     Exponent=  1.0770000000D+01 Coefficients=  3.5392800000D-01
     Exponent=  4.1190000000D+00 Coefficients=  4.5908500000D-01
     Exponent=  1.6250000000D+00 Coefficients=  2.0638300000D-01
     Exponent=  4.7260000000D-01 Coefficients=  1.0214100000D-02
     Exponent=  1.4070000000D-01 Coefficients= -6.0312200000D-05
 P 8 1.00
     Exponent=  3.9970000000D+02 Coefficients= -1.1625100000D-03
     Exponent=  9.4190000000D+01 Coefficients= -8.6566400000D-03
     Exponent=  2.9750000000D+01 Coefficients= -3.9088600000D-02
     Exponent=  1.0770000000D+01 Coefficients= -9.3462500000D-02
     Exponent=  4.1190000000D+00 Coefficients= -1.4799400000D-01
     Exponent=  1.6250000000D+00 Coefficients=  3.0190400000D-02
     Exponent=  4.7260000000D-01 Coefficients=  5.6157300000D-01
     Exponent=  1.4070000000D-01 Coefficients=  5.3477600000D-01
 P 1 1.00
     Exponent=  1.4070000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  3.9900000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  4.7900000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.5200000000D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 Ernie:  33 primitive shells out of 282 were deleted.
 There are   242 symmetry adapted cartesian basis functions of A   symmetry.
 There are   228 symmetry adapted basis functions of A   symmetry.
   228 basis functions,   447 primitive gaussians,   242 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       374.2313020602 Hartrees.
 IExCor= 5042 DFT=T Ex+Corr=M11 ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 HFx  wShort=  0.000000 wLong=  0.250000 cFull=  0.428000 cShort=  0.000000 cLong=  0.572000
 DFx  wShort=  0.000000 wLong=  0.250000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Aug 12 20:56:03 2021, MaxMem=  5368709120 cpu:              17.0 elap:               2.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   228 RedAO= T EigKep=  1.71D-05  NBF=   228
 NBsUse=   228 1.00D-06 EigRej= -1.00D+00 NBFU=   228
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   242   242   242   242   242 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Thu Aug 12 20:56:03 2021, MaxMem=  5368709120 cpu:               2.7 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Thu Aug 12 20:56:04 2021, MaxMem=  5368709120 cpu:               0.6 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "11_L-cysteine_conformer03_STD_M11_augccpVDZ.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000   -0.000000    0.000000   -0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Thu Aug 12 20:56:04 2021, MaxMem=  5368709120 cpu:               2.5 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368587670 LenY=  5368528665
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -721.809701637199    
 DIIS: error= 8.03D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -721.809701637199     IErMin= 1 ErrMin= 8.03D-03
 ErrMax= 8.03D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-02 BMatP= 1.38D-02
 IDIUse=3 WtCom= 9.20D-01 WtEn= 8.03D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.421 Goal=   None    Shift=    0.000
 GapD=    0.421 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.49D-03 MaxDP=3.02D-01              OVMax= 1.77D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.47D-03    CP:  9.75D-01
 E= -721.821262069773     Delta-E=       -0.011560432574 Rises=F Damp=F
 DIIS: error= 1.07D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -721.821262069773     IErMin= 2 ErrMin= 1.07D-03
 ErrMax= 1.07D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-04 BMatP= 1.38D-02
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02
 Coeff-Com:  0.471D-02 0.995D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.466D-02 0.995D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 RMSDP=1.46D-03 MaxDP=7.35D-02 DE=-1.16D-02 OVMax= 6.90D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.49D-04    CP:  9.76D-01  1.13D+00
 E= -721.821628938354     Delta-E=       -0.000366868581 Rises=F Damp=F
 DIIS: error= 8.56D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -721.821628938354     IErMin= 3 ErrMin= 8.56D-04
 ErrMax= 8.56D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-04 BMatP= 6.10D-04
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.56D-03
 Coeff-Com: -0.446D-01 0.502D+00 0.543D+00
 Coeff-En:   0.000D+00 0.175D+00 0.825D+00
 Coeff:     -0.442D-01 0.499D+00 0.545D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 RMSDP=2.44D-04 MaxDP=1.11D-02 DE=-3.67D-04 OVMax= 4.33D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.65D-04    CP:  9.76D-01  1.15D+00  1.09D+00
 E= -721.821991012356     Delta-E=       -0.000362074002 Rises=F Damp=F
 DIIS: error= 1.36D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -721.821991012356     IErMin= 4 ErrMin= 1.36D-04
 ErrMax= 1.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 5.47D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03
 Coeff-Com: -0.955D-02 0.222D-01 0.113D+00 0.874D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.954D-02 0.222D-01 0.113D+00 0.874D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 RMSDP=1.12D-04 MaxDP=4.80D-03 DE=-3.62D-04 OVMax= 1.07D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.23D-05    CP:  9.75D-01  1.15D+00  1.17D+00  1.09D+00
 E= -721.822005983387     Delta-E=       -0.000014971031 Rises=F Damp=F
 DIIS: error= 6.51D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -721.822005983387     IErMin= 5 ErrMin= 6.51D-05
 ErrMax= 6.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 1.34D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-02-0.556D-01-0.284D-01 0.387D+00 0.695D+00
 Coeff:      0.187D-02-0.556D-01-0.284D-01 0.387D+00 0.695D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 RMSDP=3.64D-05 MaxDP=1.17D-03 DE=-1.50D-05 OVMax= 6.71D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.25D-05    CP:  9.75D-01  1.16D+00  1.19D+00  1.16D+00  1.17D+00
 E= -721.822009734656     Delta-E=       -0.000003751269 Rises=F Damp=F
 DIIS: error= 2.60D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -721.822009734656     IErMin= 6 ErrMin= 2.60D-05
 ErrMax= 2.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-07 BMatP= 4.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.202D-02-0.277D-01-0.276D-01 0.742D-01 0.311D+00 0.668D+00
 Coeff:      0.202D-02-0.277D-01-0.276D-01 0.742D-01 0.311D+00 0.668D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 RMSDP=1.04D-05 MaxDP=3.19D-04 DE=-3.75D-06 OVMax= 1.80D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.92D-06    CP:  9.75D-01  1.16D+00  1.19D+00  1.17D+00  1.24D+00
                    CP:  1.25D+00
 E= -721.822010219553     Delta-E=       -0.000000484897 Rises=F Damp=F
 DIIS: error= 5.04D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -721.822010219553     IErMin= 7 ErrMin= 5.04D-06
 ErrMax= 5.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 5.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D-03 0.216D-02-0.160D-02-0.392D-01-0.349D-01 0.130D+00
 Coeff-Com:  0.944D+00
 Coeff:      0.153D-03 0.216D-02-0.160D-02-0.392D-01-0.349D-01 0.130D+00
 Coeff:      0.944D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 RMSDP=7.18D-06 MaxDP=4.71D-04 DE=-4.85D-07 OVMax= 9.24D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.03D-06    CP:  9.75D-01  1.16D+00  1.18D+00  1.17D+00  1.29D+00
                    CP:  1.40D+00  1.27D+00
 E= -721.822010272356     Delta-E=       -0.000000052803 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -721.822010272356     IErMin= 8 ErrMin= 1.88D-06
 ErrMax= 1.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 2.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-03 0.282D-02 0.199D-02-0.163D-01-0.342D-01-0.258D-01
 Coeff-Com:  0.240D+00 0.832D+00
 Coeff:     -0.127D-03 0.282D-02 0.199D-02-0.163D-01-0.342D-01-0.258D-01
 Coeff:      0.240D+00 0.832D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 RMSDP=2.05D-06 MaxDP=1.11D-04 DE=-5.28D-08 OVMax= 3.07D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.07D-07    CP:  9.75D-01  1.16D+00  1.18D+00  1.17D+00  1.29D+00
                    CP:  1.43D+00  1.38D+00  1.30D+00
 E= -721.822010277285     Delta-E=       -0.000000004929 Rises=F Damp=F
 DIIS: error= 6.63D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -721.822010277285     IErMin= 9 ErrMin= 6.63D-07
 ErrMax= 6.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-10 BMatP= 2.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.434D-04 0.470D-03 0.720D-03-0.447D-03-0.502D-02-0.221D-01
 Coeff-Com: -0.399D-01 0.225D+00 0.841D+00
 Coeff:     -0.434D-04 0.470D-03 0.720D-03-0.447D-03-0.502D-02-0.221D-01
 Coeff:     -0.399D-01 0.225D+00 0.841D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 RMSDP=6.30D-07 MaxDP=3.22D-05 DE=-4.93D-09 OVMax= 1.21D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.18D-07    CP:  9.75D-01  1.16D+00  1.18D+00  1.17D+00  1.29D+00
                    CP:  1.44D+00  1.42D+00  1.43D+00  1.12D+00
 E= -721.822010277925     Delta-E=       -0.000000000639 Rises=F Damp=F
 DIIS: error= 2.49D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -721.822010277925     IErMin=10 ErrMin= 2.49D-07
 ErrMax= 2.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-11 BMatP= 3.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.232D-05-0.211D-03-0.158D-04 0.198D-02 0.302D-02-0.320D-02
 Coeff-Com: -0.397D-01-0.412D-01 0.223D+00 0.856D+00
 Coeff:      0.232D-05-0.211D-03-0.158D-04 0.198D-02 0.302D-02-0.320D-02
 Coeff:     -0.397D-01-0.412D-01 0.223D+00 0.856D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 RMSDP=1.94D-07 MaxDP=9.99D-06 DE=-6.39D-10 OVMax= 4.41D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.33D-08    CP:  9.75D-01  1.16D+00  1.18D+00  1.17D+00  1.29D+00
                    CP:  1.44D+00  1.42D+00  1.47D+00  1.22D+00  1.27D+00
 E= -721.822010278007     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 7.02D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -721.822010278007     IErMin=11 ErrMin= 7.02D-08
 ErrMax= 7.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-12 BMatP= 4.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.582D-05-0.999D-04-0.916D-04 0.476D-03 0.123D-02 0.175D-02
 Coeff-Com: -0.368D-02-0.350D-01-0.477D-01 0.186D+00 0.897D+00
 Coeff:      0.582D-05-0.999D-04-0.916D-04 0.476D-03 0.123D-02 0.175D-02
 Coeff:     -0.368D-02-0.350D-01-0.477D-01 0.186D+00 0.897D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 RMSDP=6.01D-08 MaxDP=2.79D-06 DE=-8.19D-11 OVMax= 1.72D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.17D-08    CP:  9.75D-01  1.16D+00  1.18D+00  1.17D+00  1.29D+00
                    CP:  1.44D+00  1.42D+00  1.47D+00  1.24D+00  1.40D+00
                    CP:  1.18D+00
 E= -721.822010278011     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 2.39D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -721.822010278011     IErMin=12 ErrMin= 2.39D-08
 ErrMax= 2.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-13 BMatP= 3.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-05-0.138D-05-0.189D-04-0.893D-04-0.323D-04 0.629D-03
 Coeff-Com:  0.290D-02-0.291D-02-0.294D-01-0.431D-01 0.180D+00 0.892D+00
 Coeff:      0.100D-05-0.138D-05-0.189D-04-0.893D-04-0.323D-04 0.629D-03
 Coeff:      0.290D-02-0.291D-02-0.294D-01-0.431D-01 0.180D+00 0.892D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 RMSDP=1.95D-08 MaxDP=7.45D-07 DE=-4.09D-12 OVMax= 5.78D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.19D-09    CP:  9.75D-01  1.16D+00  1.18D+00  1.17D+00  1.29D+00
                    CP:  1.44D+00  1.42D+00  1.47D+00  1.24D+00  1.42D+00
                    CP:  1.26D+00  1.18D+00
 E= -721.822010278021     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 8.34D-09 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -721.822010278021     IErMin=13 ErrMin= 8.34D-09
 ErrMax= 8.34D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-14 BMatP= 3.64D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.515D-06 0.130D-04 0.729D-05-0.852D-04-0.167D-03-0.643D-04
 Coeff-Com:  0.122D-02 0.386D-02-0.161D-02-0.368D-01-0.684D-01 0.235D+00
 Coeff-Com:  0.867D+00
 Coeff:     -0.515D-06 0.130D-04 0.729D-05-0.852D-04-0.167D-03-0.643D-04
 Coeff:      0.122D-02 0.386D-02-0.161D-02-0.368D-01-0.684D-01 0.235D+00
 Coeff:      0.867D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 RMSDP=6.27D-09 MaxDP=2.03D-07 DE=-1.05D-11 OVMax= 2.55D-07

 SCF Done:  E(RM11) =  -721.822010278     A.U. after   13 cycles
            NFock= 13  Conv=0.63D-08     -V/T= 2.0048
 KE= 7.184063911986D+02 PE=-2.451387784098D+03 EE= 6.369280805616D+02
 Leave Link  502 at Thu Aug 12 20:58:16 2021, MaxMem=  5368709120 cpu:            1048.9 elap:             131.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   228
 NBasis=   228 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    228 NOA=    32 NOB=    32 NVA=   196 NVB=   196

 **** Warning!!: The largest alpha MO coefficient is  0.55817712D+02

 Leave Link  801 at Thu Aug 12 20:58:17 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4320 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 1.05D-13 8.33D-09 XBig12= 1.00D+00 2.10D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 1.05D-13 8.33D-09 XBig12= 1.74D-01 8.95D-02.
     11 vectors produced by pass  2 Test12= 1.05D-13 8.33D-09 XBig12= 2.39D-02 3.50D-02.
     11 vectors produced by pass  3 Test12= 1.05D-13 8.33D-09 XBig12= 2.28D-03 1.08D-02.
     11 vectors produced by pass  4 Test12= 1.05D-13 8.33D-09 XBig12= 1.31D-04 2.33D-03.
     11 vectors produced by pass  5 Test12= 1.05D-13 8.33D-09 XBig12= 4.68D-06 4.40D-04.
     11 vectors produced by pass  6 Test12= 1.05D-13 8.33D-09 XBig12= 1.38D-07 6.27D-05.
     11 vectors produced by pass  7 Test12= 1.05D-13 8.33D-09 XBig12= 3.80D-09 8.81D-06.
     11 vectors produced by pass  8 Test12= 1.05D-13 8.33D-09 XBig12= 8.41D-11 1.41D-06.
     11 vectors produced by pass  9 Test12= 1.05D-13 8.33D-09 XBig12= 1.47D-12 1.57D-07.
      5 vectors produced by pass 10 Test12= 1.05D-13 8.33D-09 XBig12= 2.40D-14 2.13D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.84D-14
 Solved reduced A of dimension   115 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.918753D+02
      2  0.538107D+00  0.775721D+02
      3 -0.225900D+01  0.442749D+00  0.619867D+02
 Isotropic polarizability for W=    0.088559       77.14 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.902799D+02 -0.371326D+01  0.243953D+01
      2   0.556622D+02  0.501942D+01 -0.739355D+01
      3   0.346177D+02 -0.130616D+01  0.495402D+01
      4  -0.183397D+01 -0.134148D+02 -0.455012D+00
      5   0.688826D+01 -0.257676D+01 -0.670059D+02
      6   0.180402D+01  0.130668D+01  0.272152D+01
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1   0.787095D+00  0.410495D+01 -0.233610D+01
      2   0.500123D+01 -0.165999D+01 -0.367321D+02
      3   0.322872D+01  0.138790D+02  0.300719D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.212175D+01  0.870023D+01 -0.402768D+01
      2  -0.444872D+01 -0.225903D+01 -0.101624D+03
      3   0.187929D+01  0.690769D+02  0.438078D+01
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1   0.143161D+00 -0.174511D+01 -0.491706D+00
      2  -0.174511D+01  0.133238D+01  0.164493D+01
      3  -0.491706D+00  0.164493D+01  0.658747D+00
 OR G Eigenvalues:    -1.3402    -0.0493     3.5238  Iso=    -0.7114
 Eigenvectors:
   (1)   0.648002   0.658590  -0.382561
   (2)   0.611984  -0.151222   0.776278
   (3)  -0.453397   0.737151   0.501039
 w=    0.088559 a.u., Optical Rotation Beta=     -0.7114 au.
 Molar Mass =    121.1538 grams/mole, [Alpha] ( 5145.0 A) =     -297.76 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   26106 ScalPx= 8.06D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   26106 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 3.16D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.74D-14 2.78D-09 XBig12= 1.00D+00 3.75D-01.
     30 vectors produced by pass  1 Test12= 1.74D-14 2.78D-09 XBig12= 3.28D-02 3.25D-02.
     30 vectors produced by pass  2 Test12= 1.74D-14 2.78D-09 XBig12= 7.99D-04 4.05D-03.
     30 vectors produced by pass  3 Test12= 1.74D-14 2.78D-09 XBig12= 1.14D-05 5.21D-04.
     30 vectors produced by pass  4 Test12= 1.74D-14 2.78D-09 XBig12= 1.69D-07 4.99D-05.
     30 vectors produced by pass  5 Test12= 1.74D-14 2.78D-09 XBig12= 2.08D-09 4.90D-06.
     30 vectors produced by pass  6 Test12= 1.74D-14 2.78D-09 XBig12= 1.93D-11 4.60D-07.
     30 vectors produced by pass  7 Test12= 1.74D-14 2.78D-09 XBig12= 1.41D-13 3.93D-08.
      1 vectors produced by pass  8 Test12= 1.74D-14 2.78D-09 XBig12= 5.82D-16 2.94D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.22D-15
 Solved reduced A of dimension   241 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   26106 ScalPx= 2.83D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   26106 ScalPx= 2.83D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   26106 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 3.02D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.918753D+02  0.538107D+00 -0.225900D+01
      2   0.538107D+00  0.775721D+02  0.442749D+00
      3  -0.225900D+01  0.442749D+00  0.619867D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.787095D+00  0.410495D+01 -0.233610D+01
      2   0.500123D+01 -0.165999D+01 -0.367321D+02
      3   0.322872D+01  0.138790D+02  0.300719D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.902799D+02 -0.371326D+01  0.243953D+01
      2   0.556622D+02  0.501942D+01 -0.739355D+01
      3   0.346177D+02 -0.130616D+01  0.495402D+01
      4  -0.183397D+01 -0.134148D+02 -0.455012D+00
      5   0.688826D+01 -0.257676D+01 -0.670059D+02
      6   0.180402D+01  0.130668D+01  0.272152D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.889792D+01 -0.295261D+01 -0.190065D+01 -0.515532D+01 -0.192411D+01
      2  -0.295261D+01  0.327234D+00  0.445362D+00 -0.192411D+01  0.341267D+01
      3  -0.190065D+01  0.445362D+00  0.242903D-01  0.141482D-01 -0.862870D+00
                 6             7             8             9            10 
      1   0.141482D-01 -0.364908D+01 -0.262124D+00 -0.921945D+00 -0.170571D+02
      2  -0.862870D+00 -0.262124D+00 -0.196971D+01  0.365678D-01  0.234096D+01
      3  -0.488815D+00 -0.921945D+00  0.365678D-01  0.611628D+01  0.374024D+00
                11            12            13            14            15 
      1   0.234096D+01  0.374024D+00  0.462626D+01 -0.334005D+01 -0.109289D+00
      2  -0.282635D+01 -0.465627D+00 -0.334005D+01  0.100310D+01 -0.356362D+00
      3  -0.465627D+00 -0.117424D+01 -0.109289D+00 -0.356362D+00  0.292426D+01
                16            17            18            19            20 
      1  -0.373996D+00 -0.124285D+00 -0.221163D+01 -0.355794D+01  0.286690D+01
      2  -0.124285D+00 -0.103629D+01  0.285721D+01  0.286690D+01  0.109600D+01
      3  -0.221163D+01  0.285721D+01 -0.700275D+01  0.290087D+00  0.507216D+00
                21            22            23            24            25 
      1   0.290087D+00  0.583757D+01 -0.621055D-01 -0.863968D-01  0.207740D+01
      2   0.507216D+00 -0.621055D-01 -0.182261D+01  0.684789D+00  0.123773D+01
      3   0.787602D+00 -0.863968D-01  0.684789D+00  0.835421D+00  0.879292D+00
                26            27            28            29            30 
      1   0.123773D+01  0.879292D+00  0.264697D+01 -0.132772D+01 -0.120597D+01
      2   0.132160D+01  0.313156D+00 -0.132772D+01  0.197604D+01 -0.184067D+00
      3   0.313156D+00 -0.607285D+01 -0.120597D+01 -0.184067D+00  0.129328D+01
                31            32            33            34            35 
      1  -0.166663D+01  0.233022D+01  0.349722D+00 -0.159102D+01  0.123538D+00
      2   0.233022D+01  0.466441D+01 -0.494815D+00  0.123538D+00 -0.356439D+00
      3   0.349722D+00 -0.494815D+00 -0.859696D+00  0.149656D+01 -0.748345D+00
                36            37            38            39            40 
      1   0.149656D+01  0.491302D+01 -0.196797D+01  0.141933D+00 -0.228437D+01
      2  -0.748345D+00 -0.196797D+01 -0.759847D+00 -0.279745D-01 -0.201183D+01
      3   0.439834D+01  0.141933D+00 -0.279745D-01  0.600739D+00 -0.869825D-01
                41            42            43            44            45 
      1  -0.201183D+01 -0.869825D-01 -0.137745D+00 -0.259720D+00  0.248643D+00
      2   0.584856D+01  0.464519D-01 -0.259720D+00 -0.495389D+00  0.257066D+00
      3   0.464519D-01  0.414156D+00  0.248643D+00  0.257066D+00  0.341541D+00
                46            47            48            49            50 
      1   0.174360D+01 -0.335940D+01 -0.820647D-01 -0.389980D+01  0.281896D+01
      2  -0.335940D+01  0.239285D+01 -0.780721D-01  0.281896D+01 -0.128686D+02
      3  -0.820647D-01 -0.780721D-01  0.117561D+00  0.283082D-01 -0.108042D+00
                51            52            53            54            55 
      1   0.283082D-01  0.237458D-01  0.624784D-01  0.112037D+01  0.854683D+01
      2  -0.108042D+00  0.624784D-01 -0.186877D+00 -0.312262D+01  0.175591D+01
      3  -0.225700D+01  0.112037D+01 -0.312262D+01 -0.272105D+00 -0.229970D+00
                56            57            58            59            60 
      1   0.175591D+01 -0.229970D+00 -0.157892D+01  0.362109D+01 -0.150273D+00
      2   0.208106D+01 -0.180485D+00  0.362109D+01 -0.979184D+00 -0.133183D+00
      3  -0.180485D+00  0.803258D+00 -0.150273D+00 -0.133183D+00  0.413328D+00
                61            62            63            64            65 
      1  -0.111673D+01  0.398197D-01  0.193928D+01 -0.136464D+00 -0.554659D+00
      2   0.398197D-01 -0.108848D-01  0.117715D+01 -0.554659D+00 -0.269665D+00
      3   0.193928D+01  0.117715D+01 -0.406450D+00  0.107563D+01 -0.299925D-01
                66            67            68            69            70 
      1   0.107563D+01 -0.126029D+01 -0.123301D+00  0.891228D-01  0.170964D+01
      2  -0.299925D-01 -0.123301D+00  0.471732D+00  0.992797D+00 -0.197745D+00
      3  -0.788766D+00  0.891228D-01  0.992797D+00 -0.298629D+00 -0.271230D+00
                71            72            73            74            75 
      1  -0.197745D+00 -0.271230D+00 -0.423496D+00  0.300868D+00 -0.765215D+00
      2   0.131471D+01 -0.259217D-01  0.300868D+00  0.589252D-01 -0.313267D-01
      3  -0.259217D-01  0.739081D+01 -0.765215D+00 -0.313267D-01  0.492222D+00
                76            77            78            79            80 
      1   0.122172D+01  0.307694D+00 -0.194335D+00 -0.195923D+01 -0.114486D+00
      2   0.307694D+00 -0.507633D+00 -0.102218D+01 -0.114486D+00 -0.110979D+01
      3  -0.194335D+00 -0.102218D+01  0.429215D+00  0.105614D+01 -0.859283D+00
                81            82            83            84            85 
      1   0.105614D+01  0.386731D+00 -0.713272D+00  0.425694D+00 -0.252473D+01
      2  -0.859283D+00 -0.713272D+00  0.273124D-02 -0.393531D-01  0.123119D+01
      3  -0.836019D+01  0.425694D+00 -0.393531D-01  0.793914D-01  0.774019D-01
                86            87            88            89            90 
      1   0.123119D+01  0.774019D-01  0.164333D+01 -0.344611D+00  0.270183D+00
      2  -0.731503D+01  0.215146D+00 -0.344611D+00  0.117772D+01 -0.933929D+00
      3   0.215146D+00 -0.857049D+00  0.270183D+00 -0.933929D+00 -0.124839D+00
                91            92            93            94            95 
      1  -0.193898D+01  0.173312D+01  0.579713D-01  0.466276D+01 -0.618699D-01
      2   0.173312D+01 -0.546403D+00  0.112817D+00 -0.618699D-01  0.453245D+01
      3   0.579713D-01  0.112817D+00  0.425403D+00  0.170038D-01 -0.235663D-01
                96            97            98            99           100 
      1   0.170038D-01  0.308966D+00 -0.616020D-01  0.617828D+00  0.214969D+00
      2  -0.235663D-01 -0.616020D-01  0.183791D+00  0.512965D+00  0.596747D+00
      3   0.792470D+00  0.617828D+00  0.512965D+00  0.270304D-01 -0.385917D+00
               101           102           103           104           105 
      1   0.596747D+00 -0.385917D+00  0.574474D+00 -0.171309D+00  0.347422D+00
      2  -0.336962D+00  0.658305D+00 -0.171309D+00  0.126479D+01 -0.800216D+00
      3   0.658305D+00 -0.541158D+00  0.347422D+00 -0.800216D+00  0.953972D+00
               106           107           108           109           110 
      1  -0.129471D+01  0.203028D+00 -0.875858D+00 -0.295043D+01  0.187388D+01
      2   0.203028D+00 -0.218841D+01  0.203741D+01  0.187388D+01 -0.284411D+01
      3  -0.875858D+00  0.203741D+01 -0.603251D+01  0.923599D+00 -0.632333D+00
               111           112           113           114           115 
      1   0.923599D+00  0.245290D+01 -0.194204D+01 -0.577937D+00  0.210498D+01
      2  -0.632333D+00 -0.194204D+01  0.300209D+01  0.655683D+00 -0.857284D+00
      3  -0.105120D+01 -0.577937D+00  0.655683D+00  0.967225D+00 -0.882273D+00
               116           117           118           119           120 
      1  -0.857284D+00 -0.882273D+00 -0.128568D+01 -0.592758D+00  0.128085D+01
      2   0.150440D+01  0.117357D+01 -0.592758D+00 -0.351502D+00 -0.544693D-01
      3   0.117357D+01  0.101373D+01  0.128085D+01 -0.544693D-01 -0.106839D+01
               121           122           123           124           125 
      1  -0.100563D+01 -0.672553D+00  0.282085D+00  0.225445D+01  0.555258D+00
      2  -0.672553D+00 -0.706785D+00  0.120637D+01  0.555258D+00  0.185157D+01
      3   0.282085D+00  0.120637D+01 -0.296886D+01 -0.246536D+01 -0.267500D+01
               126 
      1  -0.246536D+01
      2  -0.267500D+01
      3   0.898395D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.215575D+01 -0.171562D+00  0.632154D+00  0.493320D+00 -0.549898D+01
      2   0.604758D+01 -0.139842D+01  0.149672D+00  0.507518D+00  0.639306D+00
      3  -0.511167D+01  0.531579D+01  0.244177D+01  0.130015D+02  0.563067D+01
                 6             7             8             9            10 
      1  -0.293315D+01 -0.217283D+01  0.258107D+01  0.536173D+01  0.100539D+01
      2   0.689883D+00 -0.967498D+01  0.117786D+01 -0.161030D+01 -0.552099D+01
      3  -0.162930D+01  0.252240D+01 -0.336484D+01  0.622989D-01  0.143388D+02
                11            12            13            14            15 
      1   0.849401D+00 -0.164242D+01  0.282664D+01  0.192209D+00 -0.906667D+01
      2   0.596398D+00  0.873644D+01 -0.149309D+01  0.312766D+00 -0.767144D+01
      3  -0.133297D+02 -0.161011D+01  0.768803D+01  0.407768D+01 -0.234123D+01
                16            17            18            19            20 
      1  -0.186284D+01  0.676961D+01 -0.213424D+00  0.172478D+01  0.483128D+00
      2  -0.991139D+01 -0.890459D+01  0.217422D+02  0.424199D+01  0.140461D+01
      3   0.397796D+00 -0.432249D+01  0.978171D+01 -0.547868D+01 -0.688585D+01
                21            22            23            24            25 
      1   0.564578D+00  0.294303D+00  0.180738D+00 -0.758646D+00  0.184148D+01
      2   0.400846D+01 -0.100871D+01 -0.217021D+01 -0.322650D+01 -0.320549D+01
      3  -0.418558D+00 -0.124914D+01  0.411949D+01  0.386109D+00 -0.522427D+00
                26            27            28            29            30 
      1   0.418228D+01 -0.874202D-01  0.332785D+01 -0.237531D+00 -0.420327D+01
      2  -0.805506D+00 -0.476434D+01 -0.153637D+01 -0.166245D+01  0.500864D+01
      3   0.185881D+01  0.341022D+00  0.834241D+01 -0.103545D+02 -0.215269D+01
                31            32            33            34            35 
      1  -0.211251D+01  0.272181D+01 -0.266305D+01 -0.408310D+01  0.625059D+01
      2  -0.275920D+00  0.107264D+01  0.105576D+01 -0.207755D+01  0.536973D+00
      3   0.647975D+00 -0.837630D+00  0.890481D+00 -0.495587D+01  0.620134D-01
                36            37            38            39            40 
      1  -0.939346D+01 -0.141957D+01  0.732030D+00 -0.248094D+00  0.157179D+01
      2   0.340610D+01 -0.397664D+01 -0.574869D-01 -0.597142D+01  0.194767D+01
      3   0.373926D+01  0.724705D+01  0.149101D+01  0.143601D+00  0.180501D+01
                41            42            43            44            45 
      1  -0.351850D+00  0.881586D+01 -0.598923D+00  0.933460D+01  0.419063D+00
      2   0.144170D+01  0.261349D+01 -0.198556D+02  0.249819D+01  0.360409D+01
      3  -0.118857D+02 -0.125978D+01 -0.295854D+01 -0.186374D+01 -0.108546D+01
                46            47            48            49            50 
      1  -0.192436D+00 -0.429056D-01  0.267083D+01  0.341903D-01 -0.967242D+00
      2   0.136376D-01 -0.172322D+00  0.524194D+01  0.560954D+00 -0.912840D+00
      3   0.174775D+01 -0.614237D+01  0.270971D-03  0.913034D+01  0.229333D+02
                51            52            53            54            55 
      1  -0.107153D+02  0.701356D+00  0.854951D+00 -0.587983D+00  0.655206D+00
      2  -0.548384D+01  0.344511D+01 -0.596772D+01 -0.124441D+01 -0.384112D-01
      3   0.563252D+00  0.170356D+01  0.477403D+00  0.554319D+01  0.415209D+01
                56            57            58            59            60 
      1  -0.237123D+00 -0.258788D+01  0.227054D+00  0.702598D-02 -0.361468D+01
      2   0.367167D+00  0.890573D+01 -0.122843D+01 -0.449914D-01  0.129128D+01
      3  -0.171674D+02 -0.609860D-01 -0.137988D+02  0.747439D+01 -0.218599D+00
                61            62            63            64            65 
      1  -0.204920D+00  0.199984D+01  0.267171D+00 -0.545316D+00 -0.790370D+00
      2   0.705921D+01  0.115752D+01 -0.188662D+01  0.152083D+01  0.614353D-01
      3   0.417079D+00  0.185222D+01 -0.233245D+01  0.446608D-01 -0.266796D+00
                66            67            68            69            70 
      1  -0.171792D+00 -0.467015D+00  0.409430D+00 -0.328169D+00 -0.159179D+00
      2  -0.106947D+00  0.235123D+00  0.785861D+00  0.289200D+00 -0.288706D+01
      3   0.194875D+00  0.171460D+01 -0.833248D-01 -0.168304D+00  0.294460D+00
                71            72            73            74            75 
      1   0.267176D+01 -0.127128D+01 -0.750545D+00 -0.758659D+00  0.359178D+00
      2   0.103258D+00  0.328050D+01  0.112002D+01  0.221937D+00  0.106276D+01
      3  -0.515272D+00 -0.932864D+00  0.265688D+00 -0.168699D+01  0.446577D+00
                76            77            78            79            80 
      1  -0.585854D+00 -0.230536D+00 -0.715384D-01  0.642896D+00  0.217901D+01
      2   0.869274D+00  0.138189D+01 -0.380083D+00 -0.498223D+01  0.665776D+00
      3   0.337401D+00 -0.506207D+00 -0.853578D+00  0.147225D+01 -0.644049D+00
                81            82            83            84            85 
      1  -0.614150D+01  0.811399D+00 -0.641981D+00  0.642426D+00 -0.153832D+01
      2   0.821323D+01 -0.219217D+00 -0.201636D+00  0.140383D+01 -0.109077D+01
      3  -0.132002D+01 -0.335236D+01 -0.672016D+00 -0.605599D+00  0.574251D+01
                86            87            88            89            90 
      1   0.455638D+01 -0.280933D+01  0.931139D+00 -0.994746D+00  0.174297D+00
      2   0.893798D+00  0.527779D+00 -0.680914D+00  0.265020D+00  0.121383D+00
      3  -0.727726D+01  0.220343D+00 -0.227610D+01  0.187875D+01 -0.807840D+00
                91            92            93            94            95 
      1  -0.371717D+00 -0.651352D-02 -0.899540D+00 -0.895884D-01 -0.199760D+00
      2  -0.131157D+00  0.432759D+00 -0.109037D+01  0.199009D+00 -0.258670D+00
      3  -0.947257D+01  0.852734D+01 -0.246129D+00  0.123291D+02 -0.167347D+02
                96            97            98            99           100 
      1  -0.994441D+00 -0.868598D+00  0.115864D+01 -0.254654D+00  0.486869D+00
      2   0.226721D+01 -0.173733D+01  0.172620D+01  0.102260D+00 -0.958326D+00
      3   0.541715D+00  0.288659D+00 -0.100681D+01 -0.146634D+00 -0.342672D+00
               101           102           103           104           105 
      1  -0.667046D+00  0.169505D+01 -0.429051D+00  0.173009D+01 -0.251292D+01
      2  -0.123697D+00 -0.277846D+00 -0.206987D-01 -0.626328D+00  0.388241D-02
      3   0.101679D+01 -0.453995D+00  0.203049D+01 -0.376110D+00  0.111520D+01
               106           107           108           109           110 
      1   0.257883D+01 -0.221575D+01  0.129195D+02 -0.260283D+01  0.124713D+01
      2  -0.286239D+01  0.458472D+00 -0.276287D+01  0.203300D+01  0.185700D+00
      3  -0.283705D+01  0.142466D+01 -0.332336D+01 -0.108033D+02  0.314522D+01
               111           112           113           114           115 
      1   0.322178D+01  0.146314D+01 -0.137749D+01 -0.208569D+01  0.259865D+01
      2  -0.257894D-01 -0.848314D-01  0.671752D+00 -0.536184D+00 -0.208118D+01
      3   0.254348D+01  0.707839D+01 -0.479594D+01 -0.170535D+01  0.608977D+01
               116           117           118           119           120 
      1  -0.845901D+00 -0.159580D+01  0.266650D-01  0.242001D+00 -0.330034D-01
      2  -0.486350D+00 -0.376782D+00 -0.372233D+01  0.563382D+00  0.395139D+01
      3  -0.192874D+01 -0.190039D+01 -0.184824D+01 -0.177628D+01 -0.442309D+00
               121           122           123           124           125 
      1  -0.561711D+00 -0.138921D+01 -0.125876D+01  0.926991D+00  0.485978D+01
      2   0.882898D+00 -0.318667D+01  0.855958D+01  0.352721D+01  0.730853D+01
      3  -0.532819D+00 -0.147229D+01  0.334735D+01  0.364016D+00  0.609208D+01
               126 
      1   0.623560D+00
      2  -0.267128D+02
      3  -0.761845D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.462704D+02  0.840293D+01  0.532594D+01  0.189164D+02  0.141811D+02
      2   0.233552D+02 -0.424396D+01 -0.381715D+01 -0.920316D+01 -0.147220D+02
      3   0.229152D+02 -0.415897D+01 -0.150880D+01 -0.971327D+01  0.540897D+00
      4   0.383751D+01 -0.999893D+01 -0.218255D+01  0.102524D+02 -0.331408D+01
      5   0.478828D+01 -0.226227D+01 -0.556984D+01  0.733075D+00 -0.117247D+00
      6   0.550334D+01  0.216613D+01 -0.225227D+00 -0.220957D+00  0.344482D+01
                 6             7             8             9            10 
      1  -0.162464D+01  0.148023D+02 -0.104833D+01  0.131757D+02  0.101986D+03
      2   0.175702D+01 -0.872026D+01  0.193981D+01  0.262089D+01 -0.512705D+02
      3  -0.132383D+00 -0.608207D+01 -0.891476D+00 -0.157966D+02 -0.507158D+02
      4   0.725359D+00  0.145728D+01  0.496500D+01  0.732455D+00 -0.521875D+01
      5   0.162197D+01  0.342035D+01 -0.114123D+00 -0.475763D+01 -0.786579D+00
      6   0.287920D+01  0.487646D+00  0.756067D+00 -0.460176D+01 -0.122832D+00
                11            12            13            14            15 
      1  -0.121632D+02 -0.193364D+01 -0.228924D+02  0.335538D+01 -0.386216D+01
      2   0.789457D+01 -0.137733D+00  0.169669D+02  0.159201D+02  0.944516D+00
      3   0.426863D+01  0.207138D+01  0.592545D+01 -0.192755D+02  0.291764D+01
      4   0.293803D+02  0.334795D+01  0.324071D+02  0.114563D+01  0.366906D+01
      5   0.337725D+01  0.164696D+02  0.872118D+00  0.396019D+01 -0.142311D+02
      6   0.178316D+00  0.111412D+01  0.111127D+01  0.309556D+01  0.104554D+02
                16            17            18            19            20 
      1  -0.258635D+01 -0.277651D+01  0.545292D+01 -0.257924D+01  0.183478D+01
      2  -0.255034D+01 -0.266324D+01 -0.810044D+01  0.516228D+01 -0.598980D+00
      3   0.513669D+01  0.543975D+01  0.264752D+01 -0.258304D+01 -0.123580D+01
      4   0.225079D+01  0.613818D+01 -0.143709D+02  0.650991D+01  0.651026D+01
      5   0.250594D+02 -0.139249D+02  0.386481D+02  0.222431D+01  0.330390D-01
      6   0.769629D+00  0.144956D+02  0.992799D+01 -0.165845D+01 -0.130111D+01
                21            22            23            24            25 
      1  -0.329291D-01 -0.960472D+01  0.473330D+00 -0.198164D+01 -0.100412D+02
      2  -0.130540D+01  0.433500D+01 -0.501656D+01  0.607993D+00  0.416557D+01
      3   0.133832D+01  0.526973D+01  0.454323D+01  0.137364D+01  0.587568D+01
      4   0.474498D+00 -0.732760D+01 -0.102452D+02 -0.668022D+00  0.234964D+01
      5   0.187253D+01  0.803893D+00  0.169273D+00 -0.401656D+01 -0.811248D+00
      6   0.570164D+00 -0.236044D+01  0.661930D+00 -0.231586D+01 -0.168180D+00
                26            27            28            29            30 
      1  -0.155277D+01  0.602804D+01  0.146151D+02 -0.658408D+01  0.139475D+01
      2   0.419198D+01  0.908086D+01 -0.125898D+02  0.986114D+01  0.120862D+01
      3  -0.263920D+01 -0.151089D+02 -0.202532D+01 -0.327706D+01 -0.260337D+01
      4  -0.758732D+00 -0.631558D+00  0.599217D+01 -0.332549D+01 -0.288331D+01
      5   0.877529D-01 -0.223897D+01  0.637968D+00 -0.891044D+00  0.464896D+01
      6   0.114822D+01 -0.163635D+01 -0.561745D+01  0.116111D+01  0.719529D+01
                31            32            33            34            35 
      1  -0.255478D+01 -0.162485D+02  0.706286D+00 -0.103198D+01 -0.122684D+01
      2   0.812467D+01  0.267465D+02 -0.320043D+01  0.236115D+01 -0.309231D+01
      3  -0.556990D+01 -0.104980D+02  0.249415D+01 -0.132917D+01  0.431915D+01
      4   0.238164D+01  0.135131D+02  0.710165D+00 -0.399075D+01  0.343422D+00
      5  -0.767639D+00  0.691742D-01  0.250303D+01  0.422231D+01  0.265691D+01
      6   0.275839D+01 -0.363940D+01  0.245061D+01  0.817407D+01 -0.371574D+00
                36            37            38            39            40 
      1   0.409837D+01 -0.855792D+01 -0.114404D+02 -0.791077D+00  0.709129D+00
      2  -0.900162D+00  0.262460D+01  0.107921D+02 -0.129319D+01  0.400100D+01
      3  -0.319821D+01  0.593332D+01  0.648216D+00  0.208427D+01 -0.471013D+01
      4   0.663136D+01 -0.721415D+01 -0.137831D+02 -0.985502D-01 -0.204064D+02
      5   0.203242D+01 -0.537003D+00  0.267738D+00 -0.742647D+01  0.178942D+01
      6   0.149563D+02  0.783601D+00 -0.135773D+00 -0.138192D+01 -0.950179D+00
                41            42            43            44            45 
      1   0.753900D+01  0.246920D+00  0.246916D+01  0.289870D+01 -0.460300D+01
      2  -0.187120D+02  0.155950D+00 -0.265043D+01 -0.201088D+01 -0.639941D+01
      3   0.111730D+02 -0.402869D+00  0.181273D+00 -0.887818D+00  0.110024D+02
      4   0.291477D+02  0.710605D+00 -0.632976D+00  0.275798D+01  0.239500D+01
      5  -0.369125D+00  0.279589D+01  0.274271D+01  0.186460D+01  0.335892D+01
      6   0.136497D+01 -0.124093D+02  0.288040D+00  0.328724D+01 -0.762013D+00
                46            47            48            49            50 
      1   0.120124D+02 -0.672433D+01 -0.113977D+00 -0.107670D+02 -0.232409D+02
      2  -0.167782D+01 -0.231683D+01  0.458976D+00 -0.226320D+01  0.435070D+02
      3  -0.103346D+02  0.904116D+01 -0.344999D+00  0.130302D+02 -0.202661D+02
      4  -0.196658D+02  0.244920D+02  0.934013D-01  0.253417D+02 -0.562677D+02
      5   0.510962D+00 -0.407297D+00  0.810294D+01 -0.160818D+01  0.885346D+00
      6  -0.489777D+00  0.296267D+00 -0.358498D+01  0.114235D+01 -0.134430D+01
                51            52            53            54            55 
      1   0.273470D+00 -0.501395D+00 -0.375537D-01 -0.414976D+01  0.558445D+02
      2  -0.729654D-01  0.972911D+00  0.603929D+00  0.334882D+01 -0.325868D+02
      3  -0.200504D+00 -0.471516D+00 -0.566375D+00  0.800940D+00 -0.232577D+02
      4  -0.157414D+00  0.313659D+00 -0.113193D+01 -0.133038D+02  0.208826D+02
      5  -0.106595D+02  0.979215D+01 -0.135007D+02 -0.105312D+01 -0.948894D-01
      6   0.165662D+02 -0.420739D+01  0.143004D+02  0.473879D+00 -0.358353D+00
                56            57            58            59            60 
      1   0.935163D+01  0.375673D-01 -0.553765D+01  0.131870D+02  0.430032D+00
      2  -0.292727D+01  0.402794D+00  0.667404D+01 -0.533646D+01 -0.182537D+00
      3  -0.642437D+01 -0.440362D+00 -0.113639D+01 -0.785057D+01 -0.247495D+00
      4   0.210166D+02 -0.361697D+00  0.201754D+02  0.360853D+01 -0.100196D+01
      5   0.233045D+00  0.165065D+02  0.153313D+00 -0.744459D+00  0.390004D+01
      6  -0.324691D+00  0.437784D+01 -0.790989D+00 -0.762396D+00  0.702817D+01
                61            62            63            64            65 
      1  -0.115701D+01 -0.890644D+00  0.696871D+01  0.120582D+00 -0.690408D+00
      2   0.120361D+01 -0.396264D-01 -0.871273D+01 -0.339934D+01  0.327951D+00
      3  -0.465991D-01  0.930270D+00  0.174402D+01  0.327876D+01  0.362457D+00
      4  -0.392960D+00 -0.152247D+01  0.583236D+01 -0.514481D+00  0.215731D+00
      5   0.164304D+02  0.670966D+01 -0.288122D+01 -0.729172D+00 -0.461160D-02
      6   0.200760D+01  0.499815D+01 -0.479097D+00  0.641045D+00  0.261859D+00
                66            67            68            69            70 
      1   0.466608D+00 -0.889495D-01 -0.432100D+01  0.192570D+00  0.221320D+01
      2   0.994110D+00 -0.763492D+00  0.885068D+00  0.899590D+00  0.849032D+00
      3  -0.146072D+01  0.852442D+00  0.343593D+01 -0.109216D+01 -0.306223D+01
      4   0.181676D+00  0.216653D+01  0.798043D+00  0.444349D+00 -0.931594D+00
      5   0.439148D+01 -0.333654D+00  0.204015D+00  0.502168D+00  0.414897D+01
      6  -0.363961D+00  0.158944D+00 -0.316609D+00  0.590360D+01 -0.333892D+00
                71            72            73            74            75 
      1  -0.105343D+01 -0.175622D+02  0.327432D+01 -0.650909D+00  0.222700D+01
      2   0.973609D+00 -0.129002D+02 -0.469038D+01  0.129489D+00  0.463883D+00
      3   0.798194D-01  0.304624D+02  0.141605D+01  0.521420D+00 -0.269088D+01
      4   0.925743D+00  0.529228D+00 -0.608712D+00  0.223331D+01  0.143213D+01
      5   0.145947D-01  0.215116D+01 -0.768619D+00  0.788463D+00  0.629540D+01
      6   0.378988D+01  0.267296D+01  0.454886D+00 -0.588515D+00 -0.321488D+00
                76            77            78            79            80 
      1  -0.295263D+01 -0.509957D+01  0.269983D+00  0.645036D+01 -0.247786D+01
      2   0.133329D+01  0.233730D+01  0.989235D+00 -0.116404D+01  0.489468D+00
      3   0.161934D+01  0.276227D+01 -0.125922D+01 -0.528632D+01  0.198839D+01
      4   0.464844D+00  0.397201D+00  0.147462D+01  0.198967D+01  0.109172D+01
      5   0.776913D+00  0.152706D+01 -0.477696D+00  0.226815D+01  0.129668D+01
      6  -0.547899D+00  0.107165D+01  0.549266D+01 -0.112467D+01  0.546169D+01
                81            82            83            84            85 
      1  -0.239036D+02  0.238594D+01  0.162408D+01 -0.661262D+00  0.943376D+01
      2  -0.886410D+01  0.141737D+01 -0.175178D+01  0.108268D+01 -0.827521D+01
      3   0.327677D+02 -0.380331D+01  0.127705D+00 -0.421415D+00 -0.115855D+01
      4   0.642894D-01 -0.764956D+00  0.592603D+01 -0.219203D-01  0.218425D+01
      5   0.115658D+02 -0.234615D+00  0.318389D+00  0.196772D+01 -0.213542D+00
      6   0.970207D+01 -0.722904D+00 -0.169149D+00 -0.452408D+00 -0.281419D-01
                86            87            88            89            90 
      1  -0.208889D+02 -0.239606D+00 -0.422778D+01  0.300268D+01 -0.483370D+01
      2   0.292729D+02 -0.116144D+01  0.305963D+01 -0.380198D+01  0.232127D+01
      3  -0.838402D+01  0.140105D+01  0.116815D+01  0.799303D+00  0.251243D+01
      4   0.754614D+01 -0.330166D+00  0.573487D+00 -0.198742D+01  0.532019D+00
      5   0.371504D+00  0.849315D+00  0.985345D+00  0.745679D+00  0.110811D+00
      6   0.870219D+00  0.409577D+01 -0.155229D+01  0.507961D+01 -0.114968D+00
                91            92            93            94            95 
      1  -0.133440D+02  0.441873D+01 -0.260443D+00  0.162795D+02 -0.649141D+01
      2   0.104714D+02 -0.133252D+01  0.336577D+00 -0.868598D+01  0.979096D+01
      3   0.287259D+01 -0.308622D+01 -0.761334D-01 -0.759354D+01 -0.329955D+01
      4   0.243722D+01 -0.825946D+00  0.257976D+00  0.676622D+01  0.189054D+02
      5   0.214404D+00 -0.252859D+00 -0.130228D+01 -0.319968D+00  0.555851D+00
      6   0.296438D-01  0.106729D+00  0.174814D+01  0.394300D+00  0.273584D+00
                96            97            98            99           100 
      1  -0.126461D+00  0.802857D+00 -0.411085D+00 -0.602393D+00 -0.173587D+01
      2   0.936200D-01 -0.499244D+00  0.466827D+00  0.316004D-01  0.129961D+01
      3   0.328414D-01 -0.303614D+00 -0.557424D-01  0.570793D+00  0.436254D+00
      4  -0.116764D-02  0.106645D+00  0.609919D+00  0.258983D+01 -0.233179D+00
      5   0.406316D+01  0.303950D+01  0.241910D+01  0.262042D+00  0.778205D+00
      6   0.149300D+01  0.152704D+01  0.245499D+01  0.306345D+00 -0.112886D+01
               101           102           103           104           105 
      1   0.185569D+01 -0.223390D+01  0.117845D+00 -0.434374D+01  0.285617D+01
      2  -0.208597D+01  0.140428D+01 -0.363520D+00  0.437780D+01 -0.288987D+01
      3   0.230284D+00  0.829620D+00  0.245675D+00 -0.340562D-01  0.336944D-01
      4   0.268870D+01 -0.181459D+01  0.302897D+01 -0.159795D+01  0.121111D+01
      5  -0.968377D+00  0.198533D+01 -0.168660D+00  0.428238D+00 -0.781696D+00
      6   0.308718D+01 -0.331135D+01  0.185455D+01 -0.362489D+01  0.685488D+01
               106           107           108           109           110 
      1  -0.896950D+00  0.719231D+01 -0.124571D+02 -0.224689D+01  0.767980D+01
      2  -0.125511D+00 -0.500206D+01 -0.112912D+01  0.665657D+01 -0.124417D+02
      3   0.102246D+01 -0.219025D+01  0.135862D+02 -0.440968D+01  0.476188D+01
      4  -0.318846D+01  0.135643D+01 -0.242973D+01 -0.835484D+01  0.888557D+01
      5   0.210761D+01 -0.327720D+00 -0.262169D+00 -0.156197D+01  0.144898D+01
      6  -0.382439D+01  0.993177D+01 -0.225972D+02  0.526533D+01 -0.436426D+01
               111           112           113           114           115 
      1   0.107697D+01  0.540626D+01 -0.766137D+01 -0.188969D+01  0.261654D+01
      2  -0.291638D+01 -0.873648D+01  0.134689D+02  0.355812D+01 -0.338429D+01
      3   0.183941D+01  0.333022D+01 -0.580757D+01 -0.166842D+01  0.767749D+00
      4   0.318856D+01  0.911455D+01 -0.675423D+01 -0.242548D+01  0.497434D+01
      5   0.139706D+01  0.118355D+00 -0.112031D+01 -0.107381D+01  0.175609D+01
      6  -0.554454D+01 -0.364815D+01  0.449915D+01  0.437514D+01 -0.493893D+01
               116           117           118           119           120 
      1  -0.378165D+01 -0.438272D+01  0.699542D+01  0.380312D+01 -0.751361D+01
      2   0.487266D+01  0.288177D+01 -0.602256D+01 -0.166504D+01  0.462393D+01
      3  -0.109102D+01  0.150095D+01 -0.972864D+00 -0.213808D+01  0.288967D+01
      4  -0.303524D+01 -0.398100D+01  0.345360D+01  0.415711D+01 -0.117082D+01
      5  -0.189512D+01 -0.167864D+01 -0.670027D+01 -0.123769D+01  0.126479D+02
      6   0.667122D+01  0.453243D+01 -0.257922D+01 -0.374093D+00  0.180303D+00
               121           122           123           124           125 
      1   0.317642D+01 -0.215512D+01  0.445359D+01 -0.740575D+01  0.186782D+01
      2  -0.242640D+01  0.909907D+00 -0.908461D+00  0.798822D+01  0.277665D+01
      3  -0.750026D+00  0.124521D+01 -0.354513D+01 -0.582468D+00 -0.464447D+01
      4   0.532564D+01  0.365550D+01 -0.662007D+01 -0.487877D+01 -0.975261D+01
      5  -0.183545D+01 -0.581951D+01  0.150048D+02  0.167136D+02  0.145056D+02
      6  -0.113205D+01 -0.515155D+01  0.911727D+01  0.343384D+01  0.556879D+01
               126 
      1  -0.455374D+01
      2  -0.146035D+02
      3   0.191573D+02
      4   0.154105D+02
      5  -0.475165D+02
      6  -0.119379D+02
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug 12 21:16:52 2021, MaxMem=  5368709120 cpu:            8910.4 elap:            1114.6
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -89.46191 -19.51874 -19.46805 -14.64789 -10.58118
 Alpha  occ. eigenvalues --  -10.51072 -10.49106  -8.12897  -6.12135  -6.11834
 Alpha  occ. eigenvalues --   -6.11306  -1.25439  -1.16424  -1.07366  -0.94893
 Alpha  occ. eigenvalues --   -0.86512  -0.77678  -0.73557  -0.68746  -0.63842
 Alpha  occ. eigenvalues --   -0.61281  -0.58850  -0.58106  -0.55405  -0.53331
 Alpha  occ. eigenvalues --   -0.51804  -0.48793  -0.44929  -0.43904  -0.42250
 Alpha  occ. eigenvalues --   -0.38936  -0.36050
 Alpha virt. eigenvalues --   -0.01929  -0.00855  -0.00046   0.00578   0.01908
 Alpha virt. eigenvalues --    0.02263   0.02595   0.04373   0.04908   0.06510
 Alpha virt. eigenvalues --    0.07476   0.07818   0.08426   0.08799   0.09523
 Alpha virt. eigenvalues --    0.10223   0.11384   0.11971   0.12038   0.12856
 Alpha virt. eigenvalues --    0.13432   0.13996   0.14847   0.14980   0.16315
 Alpha virt. eigenvalues --    0.16612   0.17230   0.19303   0.20430   0.21979
 Alpha virt. eigenvalues --    0.23229   0.23734   0.24301   0.25256   0.25910
 Alpha virt. eigenvalues --    0.25961   0.26908   0.27548   0.28229   0.29619
 Alpha virt. eigenvalues --    0.29739   0.31208   0.32455   0.32833   0.35020
 Alpha virt. eigenvalues --    0.35408   0.36587   0.36749   0.37133   0.38587
 Alpha virt. eigenvalues --    0.40048   0.40552   0.42089   0.42706   0.44182
 Alpha virt. eigenvalues --    0.44753   0.46595   0.46711   0.47647   0.48521
 Alpha virt. eigenvalues --    0.49254   0.49662   0.50423   0.51165   0.51959
 Alpha virt. eigenvalues --    0.52365   0.54424   0.55403   0.56814   0.58004
 Alpha virt. eigenvalues --    0.59011   0.60028   0.61005   0.61606   0.62849
 Alpha virt. eigenvalues --    0.63522   0.64708   0.65304   0.66143   0.68874
 Alpha virt. eigenvalues --    0.70053   0.71452   0.72508   0.73877   0.75398
 Alpha virt. eigenvalues --    0.76178   0.77222   0.77796   0.79717   0.81780
 Alpha virt. eigenvalues --    0.84555   0.85532   0.86409   0.88041   0.89977
 Alpha virt. eigenvalues --    0.90029   0.92333   0.93587   0.95363   0.96397
 Alpha virt. eigenvalues --    0.99220   0.99751   1.02400   1.03336   1.04570
 Alpha virt. eigenvalues --    1.05395   1.06024   1.07583   1.09997   1.11741
 Alpha virt. eigenvalues --    1.12560   1.13756   1.15131   1.16637   1.18088
 Alpha virt. eigenvalues --    1.20229   1.22396   1.23530   1.25176   1.28121
 Alpha virt. eigenvalues --    1.29711   1.33116   1.35183   1.36322   1.38079
 Alpha virt. eigenvalues --    1.41152   1.43365   1.45889   1.50043   1.53588
 Alpha virt. eigenvalues --    1.57934   1.59995   1.60613   1.62326   1.63665
 Alpha virt. eigenvalues --    1.67673   1.69312   1.72365   1.73986   1.78712
 Alpha virt. eigenvalues --    1.80443   1.81563   1.82442   1.84329   1.86559
 Alpha virt. eigenvalues --    1.89687   1.92084   1.93005   1.94697   1.97100
 Alpha virt. eigenvalues --    1.98486   2.04809   2.06538   2.08744   2.11313
 Alpha virt. eigenvalues --    2.13201   2.15536   2.16961   2.17876   2.18561
 Alpha virt. eigenvalues --    2.22161   2.23485   2.26524   2.28497   2.31691
 Alpha virt. eigenvalues --    2.33936   2.35966   2.40732   2.42227   2.46905
 Alpha virt. eigenvalues --    2.52660   2.56119   2.59354   2.64784   2.66952
 Alpha virt. eigenvalues --    2.70497   2.75495   2.79422   2.84625   2.88391
 Alpha virt. eigenvalues --    2.99824   3.06451   3.06704   3.14333   3.32068
 Alpha virt. eigenvalues --    3.36424   3.43819   3.44729   3.47877   3.50563
 Alpha virt. eigenvalues --    3.53761   3.54829   3.63047   3.76734   3.84432
 Alpha virt. eigenvalues --    4.00901
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.178579   0.398191   0.364844  -0.089371  -0.259326  -0.004445
     2  S    0.398191  15.385185  -0.102328   0.061228  -0.075363   0.006770
     3  C    0.364844  -0.102328   6.517132   0.424123  -1.216437  -0.029155
     4  N   -0.089371   0.061228   0.424123   6.192117  -0.164526  -0.001486
     5  C   -0.259326  -0.075363  -1.216437  -0.164526   7.072576   0.640811
     6  O   -0.004445   0.006770  -0.029155  -0.001486   0.640811   7.677903
     7  O   -0.023518   0.002620   0.149769  -0.024652   0.049853  -0.066581
     8  H   -0.115904  -0.050067  -0.112165  -0.007865  -0.083310  -0.001153
     9  H    0.239545  -0.254277  -0.016387  -0.077993   0.034868   0.009944
    10  H    0.122801  -0.119731   0.078026   0.029835  -0.082490  -0.022357
    11  H    0.008400  -0.002778  -0.136835   0.053964  -0.010403   0.009254
    12  H   -0.113830  -0.011262  -0.127505   0.408148   0.070290   0.000915
    13  H    0.015265  -0.005447   0.082397   0.215041  -0.049562   0.002262
    14  H    0.023380   0.330298  -0.067215  -0.004917   0.008758  -0.001392
               7          8          9         10         11         12
     1  C   -0.023518  -0.115904   0.239545   0.122801   0.008400  -0.113830
     2  S    0.002620  -0.050067  -0.254277  -0.119731  -0.002778  -0.011262
     3  C    0.149769  -0.112165  -0.016387   0.078026  -0.136835  -0.127505
     4  N   -0.024652  -0.007865  -0.077993   0.029835   0.053964   0.408148
     5  C    0.049853  -0.083310   0.034868  -0.082490  -0.010403   0.070290
     6  O   -0.066581  -0.001153   0.009944  -0.022357   0.009254   0.000915
     7  O    7.877903   0.008356  -0.004755   0.007634   0.259997  -0.002553
     8  H    0.008356   1.625389   0.081301  -0.036132  -0.003052   0.042280
     9  H   -0.004755   0.081301   1.379006  -0.265782   0.000287  -0.007419
    10  H    0.007634  -0.036132  -0.265782   1.629972   0.000511   0.003476
    11  H    0.259997  -0.003052   0.000287   0.000511   0.656555  -0.009387
    12  H   -0.002553   0.042280  -0.007419   0.003476  -0.009387   0.899741
    13  H    0.009901  -0.092976  -0.004815  -0.001866   0.008355  -0.170303
    14  H   -0.000705  -0.011113   0.028158  -0.067877  -0.000019  -0.001847
              13         14
     1  C    0.015265   0.023380
     2  S   -0.005447   0.330298
     3  C    0.082397  -0.067215
     4  N    0.215041  -0.004917
     5  C   -0.049562   0.008758
     6  O    0.002262  -0.001392
     7  O    0.009901  -0.000705
     8  H   -0.092976  -0.011113
     9  H   -0.004815   0.028158
    10  H   -0.001866  -0.067877
    11  H    0.008355  -0.000019
    12  H   -0.170303  -0.001847
    13  H    0.940859   0.000917
    14  H    0.000917   0.806796
 Mulliken charges:
               1
     1  C    0.255391
     2  S    0.436960
     3  C    0.191735
     4  N   -0.013648
     5  C    0.064259
     6  O   -0.221291
     7  O   -0.243269
     8  H   -0.243590
     9  H   -0.141681
    10  H   -0.276020
    11  H    0.165151
    12  H    0.019256
    13  H    0.049971
    14  H   -0.043223
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.162310
     2  S    0.393737
     3  C   -0.051855
     4  N    0.055579
     5  C    0.064259
     6  O   -0.221291
     7  O   -0.078118
 Electronic spatial extent (au):  <R**2>=           1133.2113
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.7230    Y=              2.7979    Z=              0.4421  Tot=              3.9291
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -63.2558   YY=            -51.6900   ZZ=            -44.8859
   XY=              4.8195   XZ=             -2.0112   YZ=             -1.4744
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.9786   YY=              1.5873   ZZ=              8.3913
   XY=              4.8195   XZ=             -2.0112   YZ=             -1.4744
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -3.1211  YYY=             13.9528  ZZZ=             -0.2949  XYY=             -4.1388
  XXY=             10.6717  XXZ=              9.3507  XZZ=              0.2203  YZZ=              1.7357
  YYZ=             -0.9925  XYZ=              1.7772
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1176.8846 YYYY=           -308.0673 ZZZZ=            -77.3771 XXXY=             12.4671
 XXXZ=            -24.8564 YYYX=             11.2726 YYYZ=             -3.2608 ZZZX=             -3.8028
 ZZZY=             -4.9319 XXYY=           -246.4248 XXZZ=           -182.7872 YYZZ=            -61.0828
 XXYZ=             -7.0083 YYXZ=             -3.3959 ZZXY=              0.6052
 N-N= 3.742313020602D+02 E-N=-2.451387785629D+03  KE= 7.184063911986D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Aug 12 21:16:52 2021, MaxMem=  5368709120 cpu:               2.5 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        =-1.03347218D+00 1.11948957D+00 1.69205143D-01
 Polarizability= 8.30750922D+01-4.34967656D-01 6.79882038D+01
                -2.54365063D+00-4.49004461D-01 5.49928389D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 2     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 3     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 4     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 5     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 6     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        1.1264    1.1295        0.2710    0.2691
 2     -1.1264   -1.1295       -0.2174   -0.2214       -7.1388   -7.1516
 3     -0.2710   -0.2691       14.9281   14.9443        0.2198    0.2214
 4      0.2174    0.2214       -0.0000    0.0000       -0.2664   -0.2691
 5     -7.7893   -7.7927        0.2664    0.2691        1.1117    1.1295
 6     -0.2198   -0.2214       -1.1117   -1.1295       -0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -3.3885   -3.3885        0.8072    0.8072
 2      0.6641    0.6641        0.0000    0.0000        0.8072    0.8072
 3      0.6641    0.6641       -3.3885   -3.3885        0.0000    0.0000
 4     -3.3885   -3.3885       -0.6641   -0.6641      -21.4548  -21.4548
 5     -0.8072   -0.8072       44.8329   44.8329        0.6641    0.6641
 6    -23.3781  -23.3781        0.8072    0.8072        3.3885    3.3885
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.2514    0.0000       -4.8125   -4.5180       -1.0180   -1.0762
 2      5.0927    4.5180        0.9843    0.8855       28.7257   28.6064
 3      1.1131    1.0762      -59.1593  -59.7771       -0.8830   -0.8855
 4     -0.4215   -0.8855        0.0070    0.0000        0.7980    1.0762
 5     31.0545   31.1708       -0.6694   -1.0762       -4.8873   -4.5180
 6      0.8975    0.8855        5.1027    4.5180       -0.2270    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.3686    0.0000        0.6972    0.8926       -9.1048   -9.1062
 2     -0.6975   -0.8926      -23.9676  -22.8531        4.7079    4.8942
 3      9.0876    9.1062        5.1252    4.4402       23.1006   22.8531
 4     22.9897   22.8531       -0.7870    0.0000        9.5669    9.1062
 5     -7.2356   -9.3344      -10.6113   -9.1062        0.1462    0.8926
 6    -22.9759  -22.8531       -0.2719   -0.8926       -0.6054    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     21.5571   21.0444        4.4115    4.5555        5.6403    5.5816
 2     54.2547   53.5912        1.4301    2.4071        6.5619    5.5816
 3     54.4107   53.5912        3.5423    4.5555       10.8731    9.8331
 4      2.2864    2.1484      -32.8962  -32.5467        0.2336    0.2746
 5      4.1556    4.2515       13.6086   13.0051       31.7651   32.5467
 6    -10.7159  -13.2796       -6.9084   -4.2515       -3.6404   -2.1484
 Full mass-weighted force constant matrix:
 Low frequencies ---   -5.0780   -2.7920    0.0030    0.0036    0.0039    2.4853
 Low frequencies ---   65.7931   92.6053  174.4698
 Diagonal vibrational polarizability:
       31.0331761      29.6485797      29.4927433
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     65.7910                92.6051               174.4698
 Red. masses --      4.9470                 3.0491                 5.6630
 Frc consts  --      0.0126                 0.0154                 0.1016
 IR Inten    --      1.5462                 6.9247                15.7399
 RamAct Fr= 1--      0.3624                 0.6152                 0.4274
  Dep-P Fr= 1--      0.7500                 0.7111                 0.7331
  Dep-U Fr= 1--      0.8571                 0.8312                 0.8460
 Alpha2 Fr= 1--      0.0000                 0.0004                 0.0001
 Beta2  Fr= 1--      0.0518                 0.0852                 0.0603
 AlphaG Fr= 1--      0.0000                -0.0010                -0.0004
 Gamma2 Fr= 1--      0.1838                 0.8837                -0.0434
 Delta2 Fr= 1--      0.0702                 0.3533                -0.0471
 Raman1 Fr= 1--       1.450                  2.461                  1.710
 ROA1   Fr= 1--      19.892                 96.140                 -5.676
 CID1   Fr= 1--      13.722                 39.068                 -3.320
 Raman2 Fr= 1--       0.621                  1.023                  0.723
 ROA2   Fr= 1--       3.851                 18.382                 -0.665
 CID2   Fr= 1--       6.198                 17.974                 -0.920
 Raman3 Fr= 1--       1.243                  2.045                  1.446
 ROA3   Fr= 1--      19.892                 96.140                 -5.676
 CID3   Fr= 1--      16.010                 47.003                 -3.924
 RC180  Fr= 1--       0.714                  0.662                  0.692
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.05   0.03     0.00  -0.15   0.22    -0.08  -0.07  -0.22
     2  16    -0.01   0.00   0.08     0.01   0.09  -0.09     0.04   0.17   0.09
     3   6    -0.01   0.02  -0.10     0.01  -0.07   0.10    -0.04  -0.20  -0.13
     4   7     0.01  -0.02  -0.24    -0.08  -0.08   0.05    -0.13  -0.17  -0.02
     5   6    -0.00   0.01  -0.01     0.02   0.00  -0.02     0.05  -0.04  -0.01
     6   8    -0.02   0.02  -0.23     0.08   0.02  -0.11     0.24  -0.01   0.12
     7   8     0.05   0.01   0.36    -0.03   0.06  -0.04    -0.09   0.11   0.05
     8   1     0.00   0.16  -0.09     0.10  -0.03   0.12    -0.10  -0.29  -0.14
     9   1    -0.09  -0.16   0.02     0.11  -0.42   0.21    -0.17   0.11  -0.22
    10   1    -0.03  -0.02   0.13    -0.11  -0.10   0.48    -0.20  -0.13  -0.39
    11   1     0.06   0.02   0.33    -0.07   0.03   0.02    -0.25   0.04   0.00
    12   1     0.30  -0.14  -0.31    -0.08  -0.14   0.04    -0.12  -0.11  -0.02
    13   1    -0.18  -0.03  -0.51    -0.14  -0.13   0.01    -0.18  -0.27   0.00
    14   1     0.06   0.11   0.12    -0.14   0.50   0.05     0.05  -0.28  -0.07
                      4                      5                      6
                      A                      A                      A
 Frequencies --    211.3663               264.3713               295.8078
 Red. masses --      1.0950                 6.8719                 1.1817
 Frc consts  --      0.0288                 0.2830                 0.0609
 IR Inten    --     14.5999                 9.3388                20.6995
 RamAct Fr= 1--      1.2037                 3.5727                 0.5569
  Dep-P Fr= 1--      0.4331                 0.2311                 0.3031
  Dep-U Fr= 1--      0.6045                 0.3754                 0.4652
 Alpha2 Fr= 1--      0.0079                 0.0446                 0.0057
 Beta2  Fr= 1--      0.1213                 0.2236                 0.0432
 AlphaG Fr= 1--      0.0056                -0.0124                -0.0025
 Gamma2 Fr= 1--     -0.6268                -0.1625                -0.3263
 Delta2 Fr= 1--      0.0061                 0.0548                -0.0412
 Raman1 Fr= 1--       4.815                 14.291                  2.228
 ROA1   Fr= 1--     -59.974                -13.850                -32.646
 CID1   Fr= 1--     -12.456                 -0.969                -14.654
 Raman2 Fr= 1--       1.455                  2.683                  0.518
 ROA2   Fr= 1--     -15.091                 -4.340                 -7.503
 CID2   Fr= 1--     -10.371                 -1.618                -14.479
 Raman3 Fr= 1--       2.910                  5.365                  1.036
 ROA3   Fr= 1--     -59.974                -13.850                -32.646
 CID3   Fr= 1--     -20.607                 -2.581                -31.500
 RC180  Fr= 1--       0.209                 -0.249                 -0.070
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00  -0.05     0.14  -0.09  -0.07    -0.01   0.02  -0.01
     2  16     0.00  -0.02   0.00     0.30   0.04   0.02    -0.03  -0.01   0.00
     3   6    -0.01  -0.01  -0.03    -0.06   0.02   0.02    -0.00  -0.01   0.03
     4   7    -0.00   0.01   0.02    -0.25   0.01   0.03     0.04  -0.01   0.06
     5   6    -0.01  -0.01  -0.01    -0.14   0.05   0.03    -0.00   0.00   0.02
     6   8     0.00  -0.01   0.02    -0.30   0.02  -0.00     0.02   0.01   0.01
     7   8    -0.01   0.00   0.01    -0.06  -0.05  -0.03    -0.00   0.01  -0.06
     8   1    -0.02  -0.05  -0.04    -0.14  -0.01   0.01    -0.03  -0.02   0.03
     9   1    -0.05   0.05  -0.06     0.20  -0.08  -0.06    -0.02   0.07  -0.01
    10   1     0.03  -0.00  -0.09     0.16  -0.08  -0.05    -0.02   0.00  -0.06
    11   1    -0.02  -0.00   0.00     0.07  -0.00   0.09     0.06   0.02   0.17
    12   1    -0.06   0.05   0.04     0.06  -0.05  -0.04     0.71  -0.06  -0.08
    13   1     0.03   0.00   0.08    -0.59  -0.20  -0.24    -0.43  -0.16  -0.46
    14   1     0.41   0.83   0.32     0.30  -0.14  -0.05     0.02   0.08   0.03
                      7                      8                      9
                      A                      A                      A
 Frequencies --    349.7414               423.0823               519.6032
 Red. masses --      4.1262                 2.3872                 6.3129
 Frc consts  --      0.2974                 0.2518                 1.0042
 IR Inten    --     12.6644                 3.7230                 1.4243
 RamAct Fr= 1--      2.6521                 0.3988                 2.4658
  Dep-P Fr= 1--      0.1531                 0.7485                 0.7496
  Dep-U Fr= 1--      0.2656                 0.8562                 0.8569
 Alpha2 Fr= 1--      0.0407                 0.0000                 0.0000
 Beta2  Fr= 1--      0.1174                 0.0569                 0.3522
 AlphaG Fr= 1--      0.0072                -0.0003                -0.0011
 Gamma2 Fr= 1--     -0.1193                -0.5943                 0.8104
 Delta2 Fr= 1--     -0.1855                -0.1632                 0.3889
 Raman1 Fr= 1--      10.608                  1.595                  9.863
 ROA1   Fr= 1--     -17.387                -62.272                 90.247
 CID1   Fr= 1--      -1.639                -39.035                  9.150
 Raman2 Fr= 1--       1.409                  0.683                  4.226
 ROA2   Fr= 1--      -1.379                -12.957                 16.339
 CID2   Fr= 1--      -0.979                -18.973                  3.866
 Raman3 Fr= 1--       2.818                  1.366                  8.452
 ROA3   Fr= 1--     -17.387                -62.272                 90.247
 CID3   Fr= 1--      -6.171                -45.593                 10.678
 RC180  Fr= 1--      -0.469                  0.712                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.04  -0.01     0.04   0.15   0.00     0.03   0.16   0.11
     2  16    -0.07   0.01   0.00    -0.02  -0.00  -0.01     0.06  -0.02  -0.01
     3   6     0.04   0.04  -0.13     0.01   0.00   0.19    -0.02   0.16  -0.07
     4   7    -0.25   0.07   0.07    -0.13  -0.08  -0.10    -0.15   0.27   0.00
     5   6     0.09   0.04  -0.08     0.04  -0.02   0.10    -0.04  -0.22  -0.07
     6   8     0.01   0.03   0.07     0.05  -0.01  -0.06     0.28  -0.19  -0.01
     7   8     0.29  -0.12   0.01     0.05  -0.04  -0.02    -0.21  -0.12   0.04
     8   1     0.14  -0.08  -0.11    -0.01   0.09   0.19     0.09   0.24  -0.05
     9   1    -0.11  -0.17  -0.02     0.10   0.58   0.03     0.03  -0.02   0.10
    10   1    -0.06  -0.01   0.11     0.03   0.04  -0.41     0.14   0.21   0.25
    11   1     0.56  -0.02   0.03     0.09  -0.02  -0.10    -0.23  -0.14   0.13
    12   1    -0.17   0.18   0.07    -0.32  -0.38  -0.10     0.03   0.34  -0.03
    13   1    -0.48  -0.24   0.06    -0.12  -0.03  -0.13    -0.43  -0.01  -0.10
    14   1    -0.10   0.01   0.00     0.05   0.11   0.03    -0.03  -0.04  -0.02
                     10                     11                     12
                      A                      A                      A
 Frequencies --    595.4732               685.2120               764.8085
 Red. masses --      3.5593                 4.3162                 3.1438
 Frc consts  --      0.7436                 1.1940                 1.0835
 IR Inten    --      9.0443                 9.4853                 5.0737
 RamAct Fr= 1--      0.9902                12.1119                 2.2516
  Dep-P Fr= 1--      0.2603                 0.1789                 0.2362
  Dep-U Fr= 1--      0.4131                 0.3035                 0.3822
 Alpha2 Fr= 1--      0.0114                 0.1739                 0.0277
 Beta2  Fr= 1--      0.0682                 0.6126                 0.1434
 AlphaG Fr= 1--      0.0162                 0.0445                 0.0135
 Gamma2 Fr= 1--      0.8380                 0.0398                -0.7082
 Delta2 Fr= 1--      0.2786                -0.0942                 0.0443
 Raman1 Fr= 1--       3.961                 48.447                  9.006
 ROA1   Fr= 1--      89.362                  0.805                -66.574
 CID1   Fr= 1--      22.562                  0.017                 -7.392
 Raman2 Fr= 1--       0.818                  7.352                  1.721
 ROA2   Fr= 1--      17.882                  1.708                -17.352
 CID2   Fr= 1--      21.860                  0.232                -10.083
 Raman3 Fr= 1--       1.636                 14.703                  3.442
 ROA3   Fr= 1--      89.362                  0.805                -66.574
 CID3   Fr= 1--      54.620                  0.055                -19.343
 RC180  Fr= 1--      -0.174                 -0.393                 -0.236
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.13  -0.11     0.27  -0.08  -0.14     0.18   0.04  -0.05
     2  16     0.01   0.01   0.01    -0.14   0.04   0.03    -0.06   0.02   0.01
     3   6    -0.20   0.05   0.06     0.13   0.02  -0.01     0.01   0.00   0.04
     4   7     0.02   0.07  -0.01    -0.04   0.08  -0.01     0.03  -0.08   0.01
     5   6    -0.06   0.03   0.23     0.14  -0.07   0.19    -0.16   0.07  -0.17
     6   8     0.14   0.08  -0.09    -0.08  -0.13  -0.06     0.07   0.13   0.04
     7   8     0.05  -0.13  -0.07    -0.03   0.10  -0.04    -0.07  -0.14   0.05
     8   1    -0.58   0.12   0.00    -0.14   0.06  -0.05     0.16  -0.11   0.06
     9   1     0.01  -0.32  -0.11     0.39  -0.42  -0.15     0.46  -0.24  -0.04
    10   1    -0.05  -0.08   0.12     0.13   0.01   0.27     0.08   0.12   0.28
    11   1     0.29  -0.03   0.01    -0.27  -0.01   0.04     0.19  -0.01  -0.11
    12   1     0.04   0.13  -0.00    -0.13   0.05   0.00    -0.07  -0.24   0.01
    13   1     0.24   0.32   0.05    -0.19  -0.15   0.01    -0.00  -0.07  -0.04
    14   1     0.19  -0.06  -0.01     0.36  -0.11  -0.01     0.52  -0.17  -0.05
                     13                     14                     15
                      A                      A                      A
 Frequencies --    790.9931               846.4274               854.4940
 Red. masses --      1.7628                 1.2455                 2.5915
 Frc consts  --      0.6498                 0.5258                 1.1149
 IR Inten    --      4.1367               104.4655                19.2368
 RamAct Fr= 1--      7.3808                 1.0784                 9.9110
  Dep-P Fr= 1--      0.1322                 0.4028                 0.1096
  Dep-U Fr= 1--      0.2336                 0.5743                 0.1976
 Alpha2 Fr= 1--      0.1193                 0.0079                 0.1695
 Beta2  Fr= 1--      0.2873                 0.1032                 0.3264
 AlphaG Fr= 1--     -0.0257                -0.0353                 0.0020
 Gamma2 Fr= 1--      0.1874                -0.5537                -1.1499
 Delta2 Fr= 1--     -0.3502                -0.1791                 0.0940
 Raman1 Fr= 1--      29.523                  4.313                 39.644
 ROA1   Fr= 1--       6.782                -58.889               -107.382
 CID1   Fr= 1--       0.230                -13.652                 -2.709
 Raman2 Fr= 1--       3.448                  1.239                  3.917
 ROA2   Fr= 1--       7.298                -11.856                -28.350
 CID2   Fr= 1--       2.117                 -9.572                 -7.238
 Raman3 Fr= 1--       6.896                  2.477                  7.833
 ROA3   Fr= 1--       6.782                -58.889               -107.382
 CID3   Fr= 1--       0.984                -23.772                -13.709
 RC180  Fr= 1--      -0.533                  0.149                 -0.605
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.13   0.17  -0.01     0.04   0.05   0.02    -0.01   0.11   0.02
     2  16     0.03  -0.02  -0.01    -0.00  -0.00   0.00     0.01  -0.02  -0.00
     3   6    -0.03  -0.00  -0.00     0.01   0.01  -0.05     0.14  -0.04  -0.15
     4   7    -0.02  -0.07   0.01    -0.03  -0.08  -0.03     0.06  -0.04   0.01
     5   6     0.05  -0.02   0.02    -0.01   0.01   0.02    -0.05   0.05   0.21
     6   8    -0.02  -0.04  -0.01     0.00   0.01   0.01     0.01   0.09  -0.05
     7   8     0.05   0.05  -0.01    -0.01  -0.01  -0.05    -0.08  -0.08  -0.01
     8   1    -0.09  -0.05  -0.01    -0.02   0.04  -0.05     0.00  -0.05  -0.16
     9   1     0.09  -0.37  -0.02     0.01   0.02   0.02    -0.23  -0.09  -0.01
    10   1    -0.33   0.27   0.46     0.06   0.06   0.05    -0.01   0.14   0.14
    11   1    -0.05   0.01  -0.04     0.11  -0.00   0.93     0.10   0.01  -0.27
    12   1     0.00  -0.10   0.01     0.02   0.13  -0.00    -0.29  -0.04   0.07
    13   1     0.00  -0.02  -0.01     0.20   0.03   0.17    -0.30  -0.59   0.08
    14   1     0.57  -0.20  -0.07    -0.06   0.03   0.01    -0.32   0.10   0.04
                     16                     17                     18
                      A                      A                      A
 Frequencies --    893.1814               964.1480              1057.8680
 Red. masses --      1.7083                 1.4025                 1.8740
 Frc consts  --      0.8030                 0.7682                 1.2356
 IR Inten    --     95.5567                47.3243                55.1036
 RamAct Fr= 1--      3.5115                 3.9429                 0.9899
  Dep-P Fr= 1--      0.7152                 0.3952                 0.4072
  Dep-U Fr= 1--      0.8340                 0.5665                 0.5787
 Alpha2 Fr= 1--      0.0021                 0.0297                 0.0071
 Beta2  Fr= 1--      0.4881                 0.3723                 0.0955
 AlphaG Fr= 1--     -0.0129                -0.0299                 0.0252
 Gamma2 Fr= 1--      0.0965                 0.2893                -0.0631
 Delta2 Fr= 1--      0.2492                 0.6389                -0.1684
 Raman1 Fr= 1--      14.046                 15.771                  3.960
 ROA1   Fr= 1--      17.244                 48.217                -11.451
 CID1   Fr= 1--       1.228                  3.057                 -2.892
 Raman2 Fr= 1--       5.857                  4.468                  1.146
 ROA2   Fr= 1--       0.323                  1.832                 -0.168
 CID2   Fr= 1--       0.055                  0.410                 -0.147
 Raman3 Fr= 1--      11.714                  8.935                  2.292
 ROA3   Fr= 1--      17.244                 48.217                -11.451
 CID3   Fr= 1--       1.472                  5.396                 -4.997
 RC180  Fr= 1--       0.668                  0.133                  0.157
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.07  -0.02    -0.06  -0.06   0.07    -0.04   0.02  -0.13
     2  16     0.00  -0.00  -0.01    -0.01   0.01  -0.02     0.01  -0.02   0.01
     3   6     0.06  -0.05   0.08     0.10  -0.01  -0.03     0.16   0.00   0.09
     4   7     0.09   0.14  -0.03    -0.05  -0.01  -0.02    -0.08   0.03  -0.01
     5   6    -0.02   0.00  -0.03    -0.00   0.02   0.06     0.05   0.03  -0.00
     6   8    -0.00   0.01   0.02    -0.00   0.03  -0.01    -0.01   0.04   0.00
     7   8    -0.02  -0.00  -0.02    -0.04  -0.03   0.00    -0.06  -0.06   0.01
     8   1     0.12  -0.03   0.09     0.31   0.20   0.01     0.22  -0.23   0.08
     9   1     0.01  -0.01  -0.01     0.09   0.23   0.10    -0.08  -0.31  -0.15
    10   1    -0.25  -0.11  -0.10    -0.22  -0.15  -0.22    -0.40   0.04   0.13
    11   1     0.11   0.03   0.50    -0.01  -0.02  -0.12    -0.07  -0.06   0.04
    12   1    -0.50  -0.29   0.01     0.28   0.38  -0.02     0.22  -0.10  -0.06
    13   1    -0.26  -0.26  -0.08     0.12   0.06   0.14     0.21   0.47  -0.07
    14   1     0.28  -0.11  -0.04     0.56  -0.19  -0.08    -0.39   0.15   0.06
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1126.3624              1149.3501              1211.1985
 Red. masses --      3.5170                 1.2127                 2.3076
 Frc consts  --      2.6289                 0.9438                 1.9945
 IR Inten    --      7.4557                10.2398                17.8265
 RamAct Fr= 1--      1.9054                 5.1446                 3.4098
  Dep-P Fr= 1--      0.7442                 0.5576                 0.3352
  Dep-U Fr= 1--      0.8533                 0.7160                 0.5021
 Alpha2 Fr= 1--      0.0002                 0.0188                 0.0314
 Beta2  Fr= 1--      0.2710                 0.6139                 0.2853
 AlphaG Fr= 1--     -0.0005                -0.0056                 0.0151
 Gamma2 Fr= 1--      0.1485                 1.6464                -0.5434
 Delta2 Fr= 1--     -0.3306                 0.6660                -0.1473
 Raman1 Fr= 1--       7.622                 20.578                 13.639
 ROA1   Fr= 1--       3.680                179.369                -56.878
 CID1   Fr= 1--       0.483                  8.716                 -4.170
 Raman2 Fr= 1--       3.252                  7.367                  3.424
 ROA2   Fr= 1--       6.210                 34.186                -11.862
 CID2   Fr= 1--       1.910                  4.640                 -3.465
 Raman3 Fr= 1--       6.504                 14.734                  6.848
 ROA3   Fr= 1--       3.680                179.369                -56.878
 CID3   Fr= 1--       0.566                 12.174                 -8.306
 RC180  Fr= 1--       0.707                  0.432                  0.004
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11  -0.11  -0.11    -0.02  -0.02   0.05    -0.01   0.00   0.01
     2  16     0.01   0.00  -0.00    -0.01   0.01  -0.01     0.00  -0.00  -0.00
     3   6     0.09   0.36   0.05     0.01   0.03  -0.05    -0.04  -0.01   0.04
     4   7     0.02  -0.17   0.06    -0.02   0.01   0.04     0.02  -0.02  -0.01
     5   6    -0.03  -0.03  -0.03     0.06   0.02   0.03     0.25   0.08  -0.09
     6   8     0.02  -0.05   0.00    -0.01   0.01  -0.01    -0.03   0.08   0.01
     7   8    -0.02   0.02   0.01    -0.03  -0.03  -0.00    -0.06  -0.12   0.01
     8   1     0.14   0.63   0.07     0.07  -0.38  -0.06    -0.49   0.35  -0.01
     9   1    -0.25  -0.15  -0.13    -0.40   0.02   0.02    -0.07   0.02   0.01
    10   1     0.23  -0.05  -0.04     0.49   0.02  -0.02    -0.04  -0.00  -0.00
    11   1     0.04   0.04  -0.02    -0.09  -0.06   0.06    -0.54  -0.31   0.07
    12   1    -0.10  -0.24   0.08    -0.04  -0.42  -0.01    -0.05   0.19   0.02
    13   1    -0.06  -0.32   0.09     0.06   0.32  -0.17    -0.13  -0.28   0.05
    14   1    -0.01  -0.01  -0.01     0.29  -0.13  -0.06     0.03  -0.01  -0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1253.4108              1272.4726              1334.2829
 Red. masses --      1.3544                 1.4041                 1.2913
 Frc consts  --      1.2537                 1.3395                 1.3545
 IR Inten    --      3.8577                 3.6113                 5.4484
 RamAct Fr= 1--      2.0212                 1.5444                 5.0452
  Dep-P Fr= 1--      0.4539                 0.5812                 0.5419
  Dep-U Fr= 1--      0.6244                 0.7351                 0.7029
 Alpha2 Fr= 1--      0.0122                 0.0049                 0.0202
 Beta2  Fr= 1--      0.2103                 0.1892                 0.5911
 AlphaG Fr= 1--      0.0363                -0.0117                -0.0363
 Gamma2 Fr= 1--     -0.2366                -1.1843                 0.5668
 Delta2 Fr= 1--     -0.7576                 0.0254                 0.1467
 Raman1 Fr= 1--       8.085                  6.178                 20.181
 ROA1   Fr= 1--     -46.953               -112.882                 59.109
 CID1   Fr= 1--      -5.808                -18.273                  2.929
 Raman2 Fr= 1--       2.524                  2.271                  7.093
 ROA2   Fr= 1--       0.383                -28.627                 12.429
 CID2   Fr= 1--       0.152                -12.608                  1.752
 Raman3 Fr= 1--       5.048                  4.541                 14.185
 ROA3   Fr= 1--     -46.953               -112.882                 59.109
 CID3   Fr= 1--      -9.302                -24.857                  4.167
 RC180  Fr= 1--       0.249                  0.470                  0.406
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.01  -0.02    -0.10   0.02  -0.05    -0.09  -0.02   0.03
     2  16     0.01  -0.00   0.01    -0.00   0.01   0.00    -0.00  -0.00   0.01
     3   6    -0.10   0.02  -0.08     0.03  -0.09   0.09     0.11   0.02  -0.04
     4   7     0.02  -0.01   0.03    -0.01   0.02  -0.05    -0.01  -0.00   0.02
     5   6     0.07   0.02   0.05    -0.02   0.00  -0.00    -0.00   0.01  -0.02
     6   8    -0.01   0.02  -0.01    -0.00   0.01   0.00     0.00  -0.01   0.00
     7   8    -0.00  -0.03  -0.01     0.01   0.00   0.00    -0.02   0.00   0.01
     8   1     0.62   0.04   0.03     0.17   0.04   0.12    -0.63  -0.15  -0.16
     9   1     0.66   0.04   0.03     0.09  -0.16  -0.05     0.64   0.10   0.09
    10   1     0.04   0.00  -0.03     0.82   0.16   0.13     0.15  -0.02  -0.09
    11   1    -0.18  -0.10   0.05    -0.01  -0.00  -0.01     0.14   0.07  -0.03
    12   1    -0.09  -0.18   0.02     0.10   0.34  -0.03     0.02  -0.14  -0.01
    13   1    -0.04   0.06  -0.10    -0.01  -0.16   0.12     0.04   0.11  -0.03
    14   1    -0.18   0.07   0.03    -0.01   0.00  -0.00    -0.06   0.03   0.02
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1397.8206              1406.2648              1470.3141
 Red. masses --      1.2720                 1.6349                 1.0902
 Frc consts  --      1.4643                 1.9049                 1.3886
 IR Inten    --     17.2828               435.7402                 6.6194
 RamAct Fr= 1--      6.2773                 4.1030                 4.5500
  Dep-P Fr= 1--      0.6966                 0.0793                 0.7203
  Dep-U Fr= 1--      0.8211                 0.1470                 0.8374
 Alpha2 Fr= 1--      0.0059                 0.0755                 0.0023
 Beta2  Fr= 1--      0.8591                 0.1005                 0.6350
 AlphaG Fr= 1--     -0.0126                -0.0864                 0.0108
 Gamma2 Fr= 1--      1.3104                -0.2179                -0.0117
 Delta2 Fr= 1--     -0.9850                -0.0912                -0.0405
 Raman1 Fr= 1--      25.109                 16.412                 18.200
 ROA1   Fr= 1--      94.278                -23.831                 -2.418
 CID1   Fr= 1--       3.755                 -1.452                 -0.133
 Raman2 Fr= 1--      10.309                  1.206                  7.621
 ROA2   Fr= 1--      39.330                 -4.499                  0.044
 CID2   Fr= 1--       3.815                 -3.730                  0.006
 Raman3 Fr= 1--      20.618                  2.413                 15.241
 ROA3   Fr= 1--      94.278                -23.831                 -2.418
 CID3   Fr= 1--       4.573                 -9.878                 -0.159
 RC180  Fr= 1--       0.642                 -0.706                  0.675
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.03  -0.00     0.00  -0.01  -0.01    -0.01  -0.06  -0.05
     2  16    -0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     3   6     0.02  -0.12  -0.04    -0.07   0.02   0.02     0.02  -0.02  -0.01
     4   7    -0.02   0.02   0.06     0.02  -0.02  -0.02    -0.00   0.00   0.01
     5   6     0.01   0.01  -0.01     0.15   0.05  -0.01    -0.01  -0.00  -0.00
     6   8    -0.00  -0.01   0.00    -0.02  -0.06  -0.00     0.00   0.00  -0.00
     7   8    -0.02   0.00   0.00    -0.12  -0.01   0.01     0.00   0.00  -0.00
     8   1    -0.03   0.81  -0.01     0.11  -0.20   0.04    -0.02   0.11  -0.01
     9   1    -0.07  -0.15  -0.03    -0.02   0.06  -0.00    -0.04   0.68   0.01
    10   1     0.10   0.02  -0.07    -0.02   0.01   0.06    -0.02   0.15   0.70
    11   1     0.25   0.13  -0.01     0.82   0.41  -0.10    -0.01  -0.01   0.00
    12   1    -0.05  -0.28   0.03    -0.00   0.18   0.00    -0.02  -0.05   0.00
    13   1     0.05   0.30  -0.13    -0.00  -0.09   0.03     0.01   0.06  -0.03
    14   1    -0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1667.8256              1836.5748              2667.4054
 Red. masses --      1.0887                 9.8740                 1.0386
 Frc consts  --      1.7843                19.6229                 4.3538
 IR Inten    --     32.4082               304.2978                 2.0614
 RamAct Fr= 1--      2.7471                11.0840               133.3292
  Dep-P Fr= 1--      0.6504                 0.3765                 0.2131
  Dep-U Fr= 1--      0.7881                 0.5471                 0.3513
 Alpha2 Fr= 1--      0.0049                 0.0891                 1.7485
 Beta2  Fr= 1--      0.3609                 1.0106                 7.8066
 AlphaG Fr= 1--      0.0049                 0.1007                 0.5846
 Gamma2 Fr= 1--      0.1332                 0.0450                 0.6338
 Delta2 Fr= 1--      0.0704                 0.7312                -1.9969
 Raman1 Fr= 1--      10.988                 44.336                533.317
 ROA1   Fr= 1--      15.043                 27.720                 -3.056
 CID1   Fr= 1--       1.369                  0.625                 -0.006
 Raman2 Fr= 1--       4.330                 12.127                 93.679
 ROA2   Fr= 1--       2.634                 -4.769                 31.187
 CID2   Fr= 1--       0.608                 -0.393                  0.333
 Raman3 Fr= 1--       8.660                 24.255                187.359
 ROA3   Fr= 1--      15.043                 27.720                 -3.056
 CID3   Fr= 1--       1.737                  1.143                 -0.016
 RC180  Fr= 1--       0.576                  0.094                 -0.297
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00   0.00     0.00   0.01   0.00    -0.00  -0.00   0.00
     2  16     0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.01  -0.03
     3   6    -0.03  -0.01  -0.01     0.01  -0.04  -0.01    -0.00   0.00   0.00
     4   7    -0.03   0.06  -0.03     0.00  -0.01  -0.00     0.00  -0.00  -0.00
     5   6     0.01   0.00  -0.00    -0.15   0.71   0.03     0.00  -0.00   0.00
     6   8    -0.00  -0.00   0.00     0.09  -0.44  -0.02    -0.00   0.00  -0.00
     7   8    -0.00  -0.00   0.00     0.04  -0.06  -0.01    -0.00   0.00   0.00
     8   1     0.02   0.03  -0.00     0.01   0.02   0.00     0.00   0.00   0.00
     9   1     0.01   0.02  -0.00    -0.02  -0.00   0.01     0.00   0.00  -0.02
    10   1    -0.01   0.00   0.01    -0.05   0.01  -0.01    -0.00   0.00   0.00
    11   1     0.02   0.01  -0.02    -0.47  -0.18   0.06     0.00  -0.00  -0.00
    12   1     0.42  -0.54  -0.15     0.01   0.01  -0.00    -0.00  -0.00  -0.00
    13   1     0.16  -0.33   0.60    -0.02  -0.03  -0.01    -0.00   0.00  -0.00
    14   1    -0.00   0.01   0.00     0.01   0.00   0.00    -0.02  -0.34   0.94
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3037.6484              3063.6099              3139.6750
 Red. masses --      1.0816                 1.0679                 1.0978
 Frc consts  --      5.8801                 5.9053                 6.3760
 IR Inten    --      3.5507                 9.4489                 0.7170
 RamAct Fr= 1--    109.1646                48.2399                51.0819
  Dep-P Fr= 1--      0.1651                 0.0705                 0.3813
  Dep-U Fr= 1--      0.2835                 0.1318                 0.5521
 Alpha2 Fr= 1--      1.6236                 0.9072                 0.4040
 Beta2  Fr= 1--      5.1574                 1.0595                 4.7006
 AlphaG Fr= 1--     -0.7154                 0.2281                 0.1586
 Gamma2 Fr= 1--     -0.7672                -2.3596                -1.0025
 Delta2 Fr= 1--      1.8708                -1.1740                 0.8319
 Raman1 Fr= 1--     436.659                192.960                204.328
 ROA1   Fr= 1--     -13.782               -264.088                -69.623
 CID1   Fr= 1--      -0.032                 -1.369                 -0.341
 Raman2 Fr= 1--      61.889                 12.715                 56.407
 ROA2   Fr= 1--     -33.378                -47.238                -30.716
 CID2   Fr= 1--      -0.539                 -3.715                 -0.545
 Raman3 Fr= 1--     123.778                 25.429                112.814
 ROA3   Fr= 1--     -13.782               -264.088                -69.623
 CID3   Fr= 1--      -0.111                -10.385                 -0.617
 RC180  Fr= 1--      -0.433                 -0.736                  0.104
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.02     0.01  -0.02  -0.07     0.01  -0.08   0.05
     2  16    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
     3   6     0.01   0.00  -0.08     0.00   0.00  -0.02    -0.00  -0.00   0.01
     4   7    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
     5   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     6   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8    -0.00   0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
     8   1    -0.14  -0.04   0.94    -0.04  -0.01   0.29     0.01   0.00  -0.06
     9   1     0.03   0.02  -0.30    -0.07  -0.07   0.88     0.03   0.01  -0.32
    10   1     0.00  -0.05   0.02    -0.03   0.33  -0.10    -0.10   0.90  -0.23
    11   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    12   1    -0.00  -0.00  -0.02    -0.00  -0.01  -0.00     0.00   0.00   0.00
    13   1     0.01   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
    14   1    -0.00   0.00  -0.01    -0.00  -0.00   0.01     0.00   0.00  -0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3467.7261              3487.9448              3571.1181
 Red. masses --      1.0631                 1.0539                 1.0898
 Frc consts  --      7.5319                 7.5544                 8.1884
 IR Inten    --    222.8811                 8.9176                 9.0376
 RamAct Fr= 1--     83.3784                49.1052                37.5846
  Dep-P Fr= 1--      0.0527                 0.1331                 0.5370
  Dep-U Fr= 1--      0.1000                 0.2349                 0.6987
 Alpha2 Fr= 1--      1.6366                 0.7921                 0.1543
 Beta2  Fr= 1--      1.3902                 1.9227                 4.3770
 AlphaG Fr= 1--      0.3009                 0.1532                 0.0034
 Gamma2 Fr= 1--      2.0484                -3.4314                 1.4102
 Delta2 Fr= 1--      2.2732                -2.3093                 0.2661
 Raman1 Fr= 1--     333.514                196.421                150.338
 ROA1   Fr= 1--     269.387               -403.310                143.897
 CID1   Fr= 1--       0.808                 -2.053                  0.957
 Raman2 Fr= 1--      16.682                 23.072                 52.524
 ROA2   Fr= 1--      30.976                -63.879                 31.717
 CID2   Fr= 1--       1.857                 -2.769                  0.604
 Raman3 Fr= 1--      33.364                 46.144                105.048
 ROA3   Fr= 1--     269.387               -403.310                143.897
 CID3   Fr= 1--       8.074                 -8.740                  1.370
 RC180  Fr= 1--      -0.800                 -0.530                  0.397
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00  -0.00
     2  16     0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
     3   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
     4   7     0.01  -0.01   0.01    -0.03   0.02  -0.04    -0.04   0.03   0.06
     5   6    -0.00  -0.01   0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
     6   8     0.00   0.00  -0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.03  -0.05  -0.00     0.01  -0.02  -0.00     0.00  -0.00  -0.00
     8   1     0.00  -0.00   0.00    -0.00  -0.00   0.01     0.00   0.00  -0.01
     9   1    -0.00   0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    10   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    11   1    -0.37   0.88   0.04    -0.12   0.27   0.01    -0.02   0.04   0.00
    12   1    -0.04   0.03  -0.24     0.13  -0.09   0.83    -0.09   0.05  -0.45
    13   1    -0.12   0.09   0.09     0.29  -0.22  -0.24     0.62  -0.45  -0.44
    14   1     0.00  -0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   121.01975 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   398.534231548.408031876.37428
           X            0.99987   0.01548  -0.00540
           Y           -0.01550   0.99987  -0.00448
           Z            0.00533   0.00456   0.99998
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.21733     0.05594     0.04616
 Rotational constants (GHZ):           4.52845     1.16555     0.96182
 Zero-point vibrational energy     283577.5 (Joules/Mol)
                                   67.77664 (Kcal/Mol)
 Warning -- explicit consideration of  10 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     94.66   133.24   251.02   304.11   380.37
          (Kelvin)            425.60   503.20   608.72   747.59   856.75
                              985.87  1100.39  1138.06  1217.82  1229.43
                             1285.09  1387.19  1522.04  1620.58  1653.66
                             1742.64  1803.38  1830.80  1919.74  2011.15
                             2023.30  2115.45  2399.63  2642.42  3837.80
                             4370.50  4407.85  4517.29  4989.28  5018.37
                             5138.04
 
 Zero-point correction=                           0.108009 (Hartree/Particle)
 Thermal correction to Energy=                    0.116116
 Thermal correction to Enthalpy=                  0.117060
 Thermal correction to Gibbs Free Energy=         0.074750
 Sum of electronic and zero-point Energies=           -722.018201
 Sum of electronic and thermal Energies=              -722.010093
 Sum of electronic and thermal Enthalpies=            -722.009149
 Sum of electronic and thermal Free Energies=         -722.051459
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   72.864             28.390             89.049
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.287
 Rotational               0.889              2.981             28.539
 Vibrational             71.087             22.429             20.223
 Vibration     1          0.597              1.971              4.275
 Vibration     2          0.602              1.954              3.604
 Vibration     3          0.627              1.874              2.387
 Vibration     4          0.643              1.824              2.032
 Vibration     5          0.671              1.738              1.633
 Vibration     6          0.690              1.682              1.441
 Vibration     7          0.727              1.576              1.167
 Vibration     8          0.785              1.420              0.882
 Vibration     9          0.875              1.207              0.611
 Vibration    10          0.953              1.041              0.458
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.414187D-34        -34.382803        -79.169330
 Total V=0       0.198528D+16         15.297821         35.224534
 Vib (Bot)       0.205484D-47        -47.687222       -109.803887
 Vib (Bot)    1  0.313655D+01          0.496452          1.143124
 Vib (Bot)    2  0.221921D+01          0.346199          0.797152
 Vib (Bot)    3  0.115337D+01          0.061969          0.142689
 Vib (Bot)    4  0.939161D+00         -0.027260         -0.062768
 Vib (Bot)    5  0.733102D+00         -0.134836         -0.310471
 Vib (Bot)    6  0.644414D+00         -0.190835         -0.439413
 Vib (Bot)    7  0.527619D+00         -0.277679         -0.639381
 Vib (Bot)    8  0.414044D+00         -0.382954         -0.881783
 Vib (Bot)    9  0.310761D+00         -0.507574         -1.168732
 Vib (Bot)   10  0.251924D+00         -0.598730         -1.378626
 Vib (V=0)       0.984922D+02          1.993402          4.589977
 Vib (V=0)    1  0.367615D+01          0.565394          1.301867
 Vib (V=0)    2  0.277484D+01          0.443238          1.020593
 Vib (V=0)    3  0.175709D+01          0.244793          0.563656
 Vib (V=0)    4  0.156397D+01          0.194227          0.447225
 Vib (V=0)    5  0.138738D+01          0.142195          0.327415
 Vib (V=0)    6  0.131564D+01          0.119137          0.274324
 Vib (V=0)    7  0.122690D+01          0.088809          0.204490
 Vib (V=0)    8  0.114918D+01          0.060387          0.139047
 Vib (V=0)    9  0.108870D+01          0.036910          0.084988
 Vib (V=0)   10  0.105988D+01          0.025257          0.058156
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.523285D+08          7.718738         17.773052
 Rotational      0.385195D+06          5.585681         12.861505
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3  33           3 33             2                            1     1      1 11 1 111 11  1                                     
     5  44           1 00             6                            8     6      4 43 3 222 11  0  9 888 77  6  5  5  4  3 22 21      
     7  86           4 63             6                            3     6      7 09 3 751 42  5  6 954 96  8  9  2  2  5 96 17  96  
     1  88           0 48             7                            7     8      0 68 4 231 96  8  4 346 15  5  5  0  3  0 64 14  36  
 
     X  XX           X XX             X                            X     X      X XX X XXX XX  X  X XXX XX  X  X  X  X  X XX XX  XX  
         X                                                         X              X            X  X X X                              
         X                                                         X              X            X    X X                              
         X                                                         X              X                 X X                              
         X                                                         X              X                   X                              
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000040284   -0.000018654   -0.000014589
      2       16          -0.000017962    0.000003084    0.000011358
      3        6           0.000032968    0.000019388   -0.000028402
      4        7           0.000005429   -0.000018961    0.000005621
      5        6          -0.000033123    0.000042202    0.000004663
      6        8           0.000008044   -0.000018855    0.000003999
      7        8          -0.000028011    0.000016553   -0.000006871
      8        1          -0.000004989   -0.000006240    0.000012765
      9        1          -0.000004685   -0.000000623    0.000001314
     10        1          -0.000007804    0.000007565    0.000008592
     11        1           0.000021025   -0.000029248    0.000005746
     12        1          -0.000007004    0.000001649   -0.000000521
     13        1          -0.000003716    0.000000048    0.000002203
     14        1          -0.000000457    0.000002091   -0.000005878
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000042202 RMS     0.000016662
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.918753D+02  0.538106D+00 -0.225900D+01
      2   0.538106D+00  0.775721D+02  0.442750D+00
      3  -0.225900D+01  0.442750D+00  0.619867D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.787096D+00  0.410495D+01 -0.233610D+01
      2   0.500123D+01 -0.165999D+01 -0.367321D+02
      3   0.322873D+01  0.138790D+02  0.300719D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.902799D+02 -0.371326D+01  0.243953D+01
      2   0.556622D+02  0.501942D+01 -0.739355D+01
      3   0.346177D+02 -0.130616D+01  0.495402D+01
      4  -0.183396D+01 -0.134148D+02 -0.455013D+00
      5   0.688826D+01 -0.257676D+01 -0.670059D+02
      6   0.180402D+01  0.130668D+01  0.272153D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.889792D+01 -0.295261D+01 -0.190065D+01 -0.515532D+01 -0.192411D+01
      2  -0.295261D+01  0.327234D+00  0.445362D+00 -0.192411D+01  0.341267D+01
      3  -0.190065D+01  0.445362D+00  0.242903D-01  0.141483D-01 -0.862870D+00
                 6             7             8             9            10 
      1   0.141483D-01 -0.364908D+01 -0.262124D+00 -0.921945D+00 -0.170571D+02
      2  -0.862870D+00 -0.262124D+00 -0.196971D+01  0.365678D-01  0.234096D+01
      3  -0.488815D+00 -0.921945D+00  0.365678D-01  0.611628D+01  0.374024D+00
                11            12            13            14            15 
      1   0.234096D+01  0.374024D+00  0.462626D+01 -0.334005D+01 -0.109289D+00
      2  -0.282635D+01 -0.465627D+00 -0.334005D+01  0.100310D+01 -0.356362D+00
      3  -0.465627D+00 -0.117424D+01 -0.109289D+00 -0.356362D+00  0.292426D+01
                16            17            18            19            20 
      1  -0.373996D+00 -0.124285D+00 -0.221163D+01 -0.355794D+01  0.286690D+01
      2  -0.124285D+00 -0.103629D+01  0.285721D+01  0.286690D+01  0.109600D+01
      3  -0.221163D+01  0.285721D+01 -0.700275D+01  0.290087D+00  0.507216D+00
                21            22            23            24            25 
      1   0.290087D+00  0.583757D+01 -0.621061D-01 -0.863967D-01  0.207740D+01
      2   0.507216D+00 -0.621061D-01 -0.182261D+01  0.684789D+00  0.123773D+01
      3   0.787602D+00 -0.863967D-01  0.684789D+00  0.835421D+00  0.879292D+00
                26            27            28            29            30 
      1   0.123773D+01  0.879292D+00  0.264697D+01 -0.132772D+01 -0.120597D+01
      2   0.132160D+01  0.313156D+00 -0.132772D+01  0.197604D+01 -0.184067D+00
      3   0.313156D+00 -0.607285D+01 -0.120597D+01 -0.184067D+00  0.129328D+01
                31            32            33            34            35 
      1  -0.166663D+01  0.233022D+01  0.349722D+00 -0.159102D+01  0.123538D+00
      2   0.233022D+01  0.466441D+01 -0.494815D+00  0.123538D+00 -0.356439D+00
      3   0.349722D+00 -0.494815D+00 -0.859696D+00  0.149656D+01 -0.748345D+00
                36            37            38            39            40 
      1   0.149656D+01  0.491302D+01 -0.196797D+01  0.141933D+00 -0.228437D+01
      2  -0.748345D+00 -0.196797D+01 -0.759846D+00 -0.279745D-01 -0.201183D+01
      3   0.439834D+01  0.141933D+00 -0.279745D-01  0.600739D+00 -0.869825D-01
                41            42            43            44            45 
      1  -0.201183D+01 -0.869825D-01 -0.137745D+00 -0.259720D+00  0.248643D+00
      2   0.584856D+01  0.464519D-01 -0.259720D+00 -0.495389D+00  0.257066D+00
      3   0.464519D-01  0.414156D+00  0.248643D+00  0.257066D+00  0.341541D+00
                46            47            48            49            50 
      1   0.174360D+01 -0.335940D+01 -0.820647D-01 -0.389980D+01  0.281896D+01
      2  -0.335940D+01  0.239285D+01 -0.780721D-01  0.281896D+01 -0.128686D+02
      3  -0.820647D-01 -0.780721D-01  0.117561D+00  0.283082D-01 -0.108042D+00
                51            52            53            54            55 
      1   0.283082D-01  0.237458D-01  0.624784D-01  0.112037D+01  0.854683D+01
      2  -0.108042D+00  0.624784D-01 -0.186877D+00 -0.312262D+01  0.175591D+01
      3  -0.225700D+01  0.112037D+01 -0.312262D+01 -0.272105D+00 -0.229970D+00
                56            57            58            59            60 
      1   0.175591D+01 -0.229970D+00 -0.157892D+01  0.362109D+01 -0.150273D+00
      2   0.208106D+01 -0.180485D+00  0.362109D+01 -0.979185D+00 -0.133183D+00
      3  -0.180485D+00  0.803258D+00 -0.150273D+00 -0.133183D+00  0.413328D+00
                61            62            63            64            65 
      1  -0.111673D+01  0.398198D-01  0.193928D+01 -0.136464D+00 -0.554659D+00
      2   0.398198D-01 -0.108848D-01  0.117715D+01 -0.554659D+00 -0.269665D+00
      3   0.193928D+01  0.117715D+01 -0.406450D+00  0.107563D+01 -0.299926D-01
                66            67            68            69            70 
      1   0.107563D+01 -0.126029D+01 -0.123301D+00  0.891228D-01  0.170964D+01
      2  -0.299926D-01 -0.123301D+00  0.471733D+00  0.992797D+00 -0.197745D+00
      3  -0.788766D+00  0.891228D-01  0.992797D+00 -0.298629D+00 -0.271230D+00
                71            72            73            74            75 
      1  -0.197745D+00 -0.271230D+00 -0.423496D+00  0.300868D+00 -0.765215D+00
      2   0.131471D+01 -0.259217D-01  0.300868D+00  0.589252D-01 -0.313267D-01
      3  -0.259217D-01  0.739081D+01 -0.765215D+00 -0.313267D-01  0.492222D+00
                76            77            78            79            80 
      1   0.122172D+01  0.307694D+00 -0.194335D+00 -0.195923D+01 -0.114486D+00
      2   0.307694D+00 -0.507633D+00 -0.102218D+01 -0.114486D+00 -0.110979D+01
      3  -0.194335D+00 -0.102218D+01  0.429215D+00  0.105614D+01 -0.859283D+00
                81            82            83            84            85 
      1   0.105614D+01  0.386731D+00 -0.713272D+00  0.425694D+00 -0.252473D+01
      2  -0.859283D+00 -0.713272D+00  0.273088D-02 -0.393531D-01  0.123119D+01
      3  -0.836019D+01  0.425694D+00 -0.393531D-01  0.793914D-01  0.774019D-01
                86            87            88            89            90 
      1   0.123119D+01  0.774019D-01  0.164333D+01 -0.344611D+00  0.270183D+00
      2  -0.731503D+01  0.215146D+00 -0.344611D+00  0.117772D+01 -0.933929D+00
      3   0.215146D+00 -0.857049D+00  0.270183D+00 -0.933929D+00 -0.124839D+00
                91            92            93            94            95 
      1  -0.193898D+01  0.173312D+01  0.579713D-01  0.466276D+01 -0.618700D-01
      2   0.173312D+01 -0.546403D+00  0.112817D+00 -0.618700D-01  0.453245D+01
      3   0.579713D-01  0.112817D+00  0.425403D+00  0.170038D-01 -0.235663D-01
                96            97            98            99           100 
      1   0.170038D-01  0.308966D+00 -0.616020D-01  0.617828D+00  0.214969D+00
      2  -0.235663D-01 -0.616020D-01  0.183791D+00  0.512965D+00  0.596747D+00
      3   0.792470D+00  0.617828D+00  0.512965D+00  0.270304D-01 -0.385917D+00
               101           102           103           104           105 
      1   0.596747D+00 -0.385917D+00  0.574474D+00 -0.171309D+00  0.347422D+00
      2  -0.336962D+00  0.658305D+00 -0.171309D+00  0.126479D+01 -0.800216D+00
      3   0.658305D+00 -0.541158D+00  0.347422D+00 -0.800216D+00  0.953972D+00
               106           107           108           109           110 
      1  -0.129471D+01  0.203028D+00 -0.875858D+00 -0.295043D+01  0.187388D+01
      2   0.203028D+00 -0.218841D+01  0.203741D+01  0.187388D+01 -0.284411D+01
      3  -0.875858D+00  0.203741D+01 -0.603251D+01  0.923599D+00 -0.632333D+00
               111           112           113           114           115 
      1   0.923599D+00  0.245290D+01 -0.194204D+01 -0.577937D+00  0.210498D+01
      2  -0.632333D+00 -0.194204D+01  0.300209D+01  0.655683D+00 -0.857284D+00
      3  -0.105120D+01 -0.577937D+00  0.655683D+00  0.967225D+00 -0.882273D+00
               116           117           118           119           120 
      1  -0.857284D+00 -0.882273D+00 -0.128568D+01 -0.592758D+00  0.128085D+01
      2   0.150440D+01  0.117357D+01 -0.592758D+00 -0.351502D+00 -0.544693D-01
      3   0.117357D+01  0.101373D+01  0.128085D+01 -0.544693D-01 -0.106839D+01
               121           122           123           124           125 
      1  -0.100563D+01 -0.672553D+00  0.282085D+00  0.225445D+01  0.555258D+00
      2  -0.672553D+00 -0.706785D+00  0.120637D+01  0.555258D+00  0.185157D+01
      3   0.282085D+00  0.120637D+01 -0.296886D+01 -0.246536D+01 -0.267500D+01
               126 
      1  -0.246536D+01
      2  -0.267500D+01
      3   0.898395D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.215575D+01 -0.171562D+00  0.632154D+00  0.493320D+00 -0.549898D+01
      2   0.604758D+01 -0.139842D+01  0.149672D+00  0.507517D+00  0.639306D+00
      3  -0.511166D+01  0.531579D+01  0.244177D+01  0.130015D+02  0.563067D+01
                 6             7             8             9            10 
      1  -0.293315D+01 -0.217283D+01  0.258107D+01  0.536173D+01  0.100539D+01
      2   0.689884D+00 -0.967498D+01  0.117787D+01 -0.161030D+01 -0.552099D+01
      3  -0.162930D+01  0.252240D+01 -0.336484D+01  0.622989D-01  0.143388D+02
                11            12            13            14            15 
      1   0.849401D+00 -0.164242D+01  0.282664D+01  0.192209D+00 -0.906667D+01
      2   0.596398D+00  0.873644D+01 -0.149309D+01  0.312766D+00 -0.767144D+01
      3  -0.133297D+02 -0.161011D+01  0.768803D+01  0.407768D+01 -0.234123D+01
                16            17            18            19            20 
      1  -0.186284D+01  0.676961D+01 -0.213423D+00  0.172478D+01  0.483128D+00
      2  -0.991139D+01 -0.890459D+01  0.217422D+02  0.424199D+01  0.140461D+01
      3   0.397796D+00 -0.432249D+01  0.978171D+01 -0.547868D+01 -0.688585D+01
                21            22            23            24            25 
      1   0.564578D+00  0.294303D+00  0.180738D+00 -0.758646D+00  0.184148D+01
      2   0.400846D+01 -0.100871D+01 -0.217021D+01 -0.322650D+01 -0.320550D+01
      3  -0.418558D+00 -0.124914D+01  0.411949D+01  0.386109D+00 -0.522427D+00
                26            27            28            29            30 
      1   0.418228D+01 -0.874205D-01  0.332785D+01 -0.237531D+00 -0.420327D+01
      2  -0.805506D+00 -0.476434D+01 -0.153637D+01 -0.166245D+01  0.500864D+01
      3   0.185881D+01  0.341022D+00  0.834241D+01 -0.103545D+02 -0.215269D+01
                31            32            33            34            35 
      1  -0.211251D+01  0.272181D+01 -0.266305D+01 -0.408310D+01  0.625059D+01
      2  -0.275920D+00  0.107264D+01  0.105576D+01 -0.207755D+01  0.536973D+00
      3   0.647974D+00 -0.837630D+00  0.890481D+00 -0.495587D+01  0.620137D-01
                36            37            38            39            40 
      1  -0.939346D+01 -0.141957D+01  0.732030D+00 -0.248094D+00  0.157179D+01
      2   0.340611D+01 -0.397664D+01 -0.574866D-01 -0.597142D+01  0.194767D+01
      3   0.373926D+01  0.724705D+01  0.149101D+01  0.143601D+00  0.180501D+01
                41            42            43            44            45 
      1  -0.351850D+00  0.881586D+01 -0.598923D+00  0.933460D+01  0.419064D+00
      2   0.144170D+01  0.261349D+01 -0.198556D+02  0.249819D+01  0.360409D+01
      3  -0.118857D+02 -0.125978D+01 -0.295854D+01 -0.186374D+01 -0.108546D+01
                46            47            48            49            50 
      1  -0.192436D+00 -0.429056D-01  0.267083D+01  0.341903D-01 -0.967242D+00
      2   0.136376D-01 -0.172322D+00  0.524194D+01  0.560954D+00 -0.912840D+00
      3   0.174775D+01 -0.614237D+01  0.271006D-03  0.913035D+01  0.229333D+02
                51            52            53            54            55 
      1  -0.107153D+02  0.701356D+00  0.854950D+00 -0.587983D+00  0.655206D+00
      2  -0.548384D+01  0.344511D+01 -0.596772D+01 -0.124441D+01 -0.384113D-01
      3   0.563252D+00  0.170356D+01  0.477403D+00  0.554319D+01  0.415208D+01
                56            57            58            59            60 
      1  -0.237123D+00 -0.258788D+01  0.227054D+00  0.702598D-02 -0.361468D+01
      2   0.367167D+00  0.890573D+01 -0.122843D+01 -0.449914D-01  0.129128D+01
      3  -0.171674D+02 -0.609860D-01 -0.137988D+02  0.747439D+01 -0.218599D+00
                61            62            63            64            65 
      1  -0.204919D+00  0.199984D+01  0.267171D+00 -0.545316D+00 -0.790370D+00
      2   0.705921D+01  0.115752D+01 -0.188662D+01  0.152083D+01  0.614353D-01
      3   0.417080D+00  0.185222D+01 -0.233245D+01  0.446609D-01 -0.266796D+00
                66            67            68            69            70 
      1  -0.171792D+00 -0.467015D+00  0.409430D+00 -0.328169D+00 -0.159179D+00
      2  -0.106947D+00  0.235123D+00  0.785861D+00  0.289200D+00 -0.288706D+01
      3   0.194875D+00  0.171460D+01 -0.833249D-01 -0.168304D+00  0.294460D+00
                71            72            73            74            75 
      1   0.267176D+01 -0.127128D+01 -0.750545D+00 -0.758659D+00  0.359178D+00
      2   0.103258D+00  0.328050D+01  0.112002D+01  0.221937D+00  0.106276D+01
      3  -0.515272D+00 -0.932864D+00  0.265688D+00 -0.168699D+01  0.446577D+00
                76            77            78            79            80 
      1  -0.585853D+00 -0.230536D+00 -0.715384D-01  0.642896D+00  0.217901D+01
      2   0.869274D+00  0.138189D+01 -0.380083D+00 -0.498223D+01  0.665776D+00
      3   0.337401D+00 -0.506207D+00 -0.853578D+00  0.147225D+01 -0.644050D+00
                81            82            83            84            85 
      1  -0.614150D+01  0.811399D+00 -0.641981D+00  0.642426D+00 -0.153832D+01
      2   0.821323D+01 -0.219218D+00 -0.201636D+00  0.140383D+01 -0.109077D+01
      3  -0.132002D+01 -0.335236D+01 -0.672016D+00 -0.605599D+00  0.574251D+01
                86            87            88            89            90 
      1   0.455638D+01 -0.280933D+01  0.931138D+00 -0.994746D+00  0.174297D+00
      2   0.893798D+00  0.527779D+00 -0.680914D+00  0.265020D+00  0.121383D+00
      3  -0.727726D+01  0.220343D+00 -0.227610D+01  0.187875D+01 -0.807840D+00
                91            92            93            94            95 
      1  -0.371717D+00 -0.651349D-02 -0.899540D+00 -0.895884D-01 -0.199760D+00
      2  -0.131157D+00  0.432759D+00 -0.109037D+01  0.199009D+00 -0.258670D+00
      3  -0.947257D+01  0.852733D+01 -0.246129D+00  0.123291D+02 -0.167347D+02
                96            97            98            99           100 
      1  -0.994441D+00 -0.868598D+00  0.115864D+01 -0.254654D+00  0.486869D+00
      2   0.226721D+01 -0.173733D+01  0.172620D+01  0.102260D+00 -0.958327D+00
      3   0.541715D+00  0.288659D+00 -0.100681D+01 -0.146634D+00 -0.342672D+00
               101           102           103           104           105 
      1  -0.667045D+00  0.169505D+01 -0.429051D+00  0.173009D+01 -0.251292D+01
      2  -0.123697D+00 -0.277846D+00 -0.206986D-01 -0.626328D+00  0.388259D-02
      3   0.101679D+01 -0.453995D+00  0.203049D+01 -0.376110D+00  0.111520D+01
               106           107           108           109           110 
      1   0.257883D+01 -0.221575D+01  0.129195D+02 -0.260283D+01  0.124713D+01
      2  -0.286239D+01  0.458473D+00 -0.276287D+01  0.203300D+01  0.185700D+00
      3  -0.283705D+01  0.142466D+01 -0.332336D+01 -0.108033D+02  0.314522D+01
               111           112           113           114           115 
      1   0.322178D+01  0.146314D+01 -0.137749D+01 -0.208569D+01  0.259865D+01
      2  -0.257896D-01 -0.848315D-01  0.671752D+00 -0.536184D+00 -0.208118D+01
      3   0.254348D+01  0.707839D+01 -0.479594D+01 -0.170535D+01  0.608977D+01
               116           117           118           119           120 
      1  -0.845901D+00 -0.159580D+01  0.266647D-01  0.242001D+00 -0.330033D-01
      2  -0.486350D+00 -0.376782D+00 -0.372233D+01  0.563382D+00  0.395139D+01
      3  -0.192874D+01 -0.190039D+01 -0.184824D+01 -0.177628D+01 -0.442308D+00
               121           122           123           124           125 
      1  -0.561711D+00 -0.138921D+01 -0.125876D+01  0.926992D+00  0.485978D+01
      2   0.882898D+00 -0.318667D+01  0.855958D+01  0.352721D+01  0.730853D+01
      3  -0.532819D+00 -0.147229D+01  0.334735D+01  0.364016D+00  0.609208D+01
               126 
      1   0.623559D+00
      2  -0.267128D+02
      3  -0.761845D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.462704D+02  0.840293D+01  0.532594D+01  0.189164D+02  0.141811D+02
      2   0.233552D+02 -0.424396D+01 -0.381715D+01 -0.920316D+01 -0.147220D+02
      3   0.229152D+02 -0.415897D+01 -0.150880D+01 -0.971327D+01  0.540898D+00
      4   0.383752D+01 -0.999894D+01 -0.218255D+01  0.102524D+02 -0.331408D+01
      5   0.478828D+01 -0.226227D+01 -0.556984D+01  0.733074D+00 -0.117247D+00
      6   0.550334D+01  0.216614D+01 -0.225226D+00 -0.220957D+00  0.344482D+01
                 6             7             8             9            10 
      1  -0.162464D+01  0.148023D+02 -0.104833D+01  0.131757D+02  0.101986D+03
      2   0.175702D+01 -0.872026D+01  0.193981D+01  0.262089D+01 -0.512705D+02
      3  -0.132383D+00 -0.608207D+01 -0.891476D+00 -0.157966D+02 -0.507158D+02
      4   0.725360D+00  0.145727D+01  0.496500D+01  0.732455D+00 -0.521876D+01
      5   0.162197D+01  0.342035D+01 -0.114124D+00 -0.475763D+01 -0.786578D+00
      6   0.287920D+01  0.487645D+00  0.756067D+00 -0.460176D+01 -0.122832D+00
                11            12            13            14            15 
      1  -0.121632D+02 -0.193364D+01 -0.228924D+02  0.335538D+01 -0.386216D+01
      2   0.789457D+01 -0.137734D+00  0.169669D+02  0.159201D+02  0.944516D+00
      3   0.426863D+01  0.207138D+01  0.592545D+01 -0.192755D+02  0.291764D+01
      4   0.293803D+02  0.334795D+01  0.324071D+02  0.114562D+01  0.366906D+01
      5   0.337725D+01  0.164696D+02  0.872118D+00  0.396019D+01 -0.142311D+02
      6   0.178316D+00  0.111412D+01  0.111127D+01  0.309556D+01  0.104554D+02
                16            17            18            19            20 
      1  -0.258635D+01 -0.277651D+01  0.545292D+01 -0.257924D+01  0.183478D+01
      2  -0.255034D+01 -0.266324D+01 -0.810044D+01  0.516228D+01 -0.598981D+00
      3   0.513669D+01  0.543975D+01  0.264752D+01 -0.258304D+01 -0.123580D+01
      4   0.225079D+01  0.613818D+01 -0.143709D+02  0.650991D+01  0.651026D+01
      5   0.250594D+02 -0.139249D+02  0.386481D+02  0.222431D+01  0.330388D-01
      6   0.769629D+00  0.144956D+02  0.992799D+01 -0.165845D+01 -0.130111D+01
                21            22            23            24            25 
      1  -0.329292D-01 -0.960473D+01  0.473330D+00 -0.198164D+01 -0.100412D+02
      2  -0.130540D+01  0.433500D+01 -0.501656D+01  0.607993D+00  0.416557D+01
      3   0.133832D+01  0.526973D+01  0.454323D+01  0.137364D+01  0.587568D+01
      4   0.474498D+00 -0.732760D+01 -0.102452D+02 -0.668022D+00  0.234964D+01
      5   0.187253D+01  0.803893D+00  0.169273D+00 -0.401656D+01 -0.811248D+00
      6   0.570164D+00 -0.236044D+01  0.661930D+00 -0.231586D+01 -0.168180D+00
                26            27            28            29            30 
      1  -0.155277D+01  0.602804D+01  0.146151D+02 -0.658409D+01  0.139475D+01
      2   0.419197D+01  0.908086D+01 -0.125898D+02  0.986114D+01  0.120862D+01
      3  -0.263921D+01 -0.151089D+02 -0.202532D+01 -0.327706D+01 -0.260337D+01
      4  -0.758732D+00 -0.631558D+00  0.599217D+01 -0.332548D+01 -0.288331D+01
      5   0.877530D-01 -0.223897D+01  0.637968D+00 -0.891044D+00  0.464896D+01
      6   0.114822D+01 -0.163635D+01 -0.561745D+01  0.116111D+01  0.719529D+01
                31            32            33            34            35 
      1  -0.255478D+01 -0.162485D+02  0.706286D+00 -0.103198D+01 -0.122684D+01
      2   0.812467D+01  0.267465D+02 -0.320043D+01  0.236115D+01 -0.309231D+01
      3  -0.556990D+01 -0.104980D+02  0.249415D+01 -0.132917D+01  0.431915D+01
      4   0.238164D+01  0.135131D+02  0.710165D+00 -0.399075D+01  0.343422D+00
      5  -0.767639D+00  0.691740D-01  0.250303D+01  0.422231D+01  0.265691D+01
      6   0.275840D+01 -0.363940D+01  0.245061D+01  0.817407D+01 -0.371575D+00
                36            37            38            39            40 
      1   0.409837D+01 -0.855792D+01 -0.114404D+02 -0.791077D+00  0.709128D+00
      2  -0.900162D+00  0.262461D+01  0.107921D+02 -0.129319D+01  0.400100D+01
      3  -0.319821D+01  0.593332D+01  0.648216D+00  0.208427D+01 -0.471012D+01
      4   0.663135D+01 -0.721416D+01 -0.137831D+02 -0.985502D-01 -0.204064D+02
      5   0.203243D+01 -0.537003D+00  0.267738D+00 -0.742647D+01  0.178942D+01
      6   0.149563D+02  0.783601D+00 -0.135773D+00 -0.138192D+01 -0.950179D+00
                41            42            43            44            45 
      1   0.753901D+01  0.246920D+00  0.246916D+01  0.289870D+01 -0.460300D+01
      2  -0.187120D+02  0.155950D+00 -0.265043D+01 -0.201088D+01 -0.639941D+01
      3   0.111730D+02 -0.402869D+00  0.181273D+00 -0.887818D+00  0.110024D+02
      4   0.291477D+02  0.710605D+00 -0.632976D+00  0.275798D+01  0.239500D+01
      5  -0.369125D+00  0.279589D+01  0.274271D+01  0.186460D+01  0.335892D+01
      6   0.136497D+01 -0.124093D+02  0.288040D+00  0.328724D+01 -0.762013D+00
                46            47            48            49            50 
      1   0.120124D+02 -0.672433D+01 -0.113977D+00 -0.107670D+02 -0.232409D+02
      2  -0.167781D+01 -0.231683D+01  0.458976D+00 -0.226320D+01  0.435070D+02
      3  -0.103346D+02  0.904116D+01 -0.344999D+00  0.130302D+02 -0.202661D+02
      4  -0.196658D+02  0.244920D+02  0.934013D-01  0.253417D+02 -0.562677D+02
      5   0.510962D+00 -0.407297D+00  0.810293D+01 -0.160818D+01  0.885346D+00
      6  -0.489777D+00  0.296267D+00 -0.358498D+01  0.114235D+01 -0.134430D+01
                51            52            53            54            55 
      1   0.273470D+00 -0.501395D+00 -0.375538D-01 -0.414976D+01  0.558445D+02
      2  -0.729654D-01  0.972911D+00  0.603929D+00  0.334882D+01 -0.325868D+02
      3  -0.200504D+00 -0.471516D+00 -0.566375D+00  0.800940D+00 -0.232577D+02
      4  -0.157414D+00  0.313659D+00 -0.113193D+01 -0.133038D+02  0.208825D+02
      5  -0.106595D+02  0.979215D+01 -0.135007D+02 -0.105312D+01 -0.948894D-01
      6   0.165662D+02 -0.420739D+01  0.143004D+02  0.473879D+00 -0.358353D+00
                56            57            58            59            60 
      1   0.935163D+01  0.375673D-01 -0.553765D+01  0.131870D+02  0.430032D+00
      2  -0.292727D+01  0.402794D+00  0.667404D+01 -0.533646D+01 -0.182537D+00
      3  -0.642436D+01 -0.440362D+00 -0.113639D+01 -0.785057D+01 -0.247495D+00
      4   0.210166D+02 -0.361697D+00  0.201754D+02  0.360852D+01 -0.100196D+01
      5   0.233045D+00  0.165065D+02  0.153313D+00 -0.744459D+00  0.390004D+01
      6  -0.324691D+00  0.437784D+01 -0.790989D+00 -0.762396D+00  0.702817D+01
                61            62            63            64            65 
      1  -0.115701D+01 -0.890644D+00  0.696871D+01  0.120582D+00 -0.690409D+00
      2   0.120361D+01 -0.396263D-01 -0.871273D+01 -0.339934D+01  0.327952D+00
      3  -0.465990D-01  0.930270D+00  0.174402D+01  0.327876D+01  0.362457D+00
      4  -0.392960D+00 -0.152247D+01  0.583236D+01 -0.514481D+00  0.215731D+00
      5   0.164304D+02  0.670966D+01 -0.288122D+01 -0.729172D+00 -0.461153D-02
      6   0.200760D+01  0.499815D+01 -0.479096D+00  0.641045D+00  0.261859D+00
                66            67            68            69            70 
      1   0.466608D+00 -0.889495D-01 -0.432100D+01  0.192570D+00  0.221320D+01
      2   0.994111D+00 -0.763492D+00  0.885068D+00  0.899589D+00  0.849032D+00
      3  -0.146072D+01  0.852442D+00  0.343593D+01 -0.109216D+01 -0.306223D+01
      4   0.181676D+00  0.216653D+01  0.798043D+00  0.444349D+00 -0.931594D+00
      5   0.439148D+01 -0.333654D+00  0.204015D+00  0.502169D+00  0.414897D+01
      6  -0.363961D+00  0.158944D+00 -0.316609D+00  0.590360D+01 -0.333892D+00
                71            72            73            74            75 
      1  -0.105343D+01 -0.175622D+02  0.327432D+01 -0.650909D+00  0.222700D+01
      2   0.973609D+00 -0.129002D+02 -0.469038D+01  0.129489D+00  0.463883D+00
      3   0.798196D-01  0.304624D+02  0.141605D+01  0.521420D+00 -0.269088D+01
      4   0.925743D+00  0.529228D+00 -0.608713D+00  0.223331D+01  0.143213D+01
      5   0.145947D-01  0.215116D+01 -0.768619D+00  0.788463D+00  0.629540D+01
      6   0.378988D+01  0.267296D+01  0.454886D+00 -0.588515D+00 -0.321488D+00
                76            77            78            79            80 
      1  -0.295263D+01 -0.509957D+01  0.269983D+00  0.645036D+01 -0.247786D+01
      2   0.133329D+01  0.233730D+01  0.989235D+00 -0.116404D+01  0.489468D+00
      3   0.161934D+01  0.276227D+01 -0.125922D+01 -0.528632D+01  0.198839D+01
      4   0.464845D+00  0.397201D+00  0.147462D+01  0.198967D+01  0.109172D+01
      5   0.776913D+00  0.152706D+01 -0.477696D+00  0.226815D+01  0.129668D+01
      6  -0.547899D+00  0.107165D+01  0.549266D+01 -0.112467D+01  0.546169D+01
                81            82            83            84            85 
      1  -0.239036D+02  0.238594D+01  0.162408D+01 -0.661262D+00  0.943376D+01
      2  -0.886410D+01  0.141737D+01 -0.175178D+01  0.108268D+01 -0.827521D+01
      3   0.327677D+02 -0.380331D+01  0.127705D+00 -0.421415D+00 -0.115855D+01
      4   0.642903D-01 -0.764955D+00  0.592603D+01 -0.219202D-01  0.218425D+01
      5   0.115658D+02 -0.234615D+00  0.318389D+00  0.196772D+01 -0.213542D+00
      6   0.970207D+01 -0.722904D+00 -0.169149D+00 -0.452408D+00 -0.281418D-01
                86            87            88            89            90 
      1  -0.208889D+02 -0.239606D+00 -0.422778D+01  0.300268D+01 -0.483370D+01
      2   0.292729D+02 -0.116144D+01  0.305963D+01 -0.380198D+01  0.232127D+01
      3  -0.838402D+01  0.140105D+01  0.116815D+01  0.799303D+00  0.251243D+01
      4   0.754614D+01 -0.330166D+00  0.573487D+00 -0.198742D+01  0.532019D+00
      5   0.371504D+00  0.849316D+00  0.985345D+00  0.745679D+00  0.110811D+00
      6   0.870219D+00  0.409577D+01 -0.155229D+01  0.507961D+01 -0.114968D+00
                91            92            93            94            95 
      1  -0.133440D+02  0.441874D+01 -0.260443D+00  0.162795D+02 -0.649141D+01
      2   0.104714D+02 -0.133252D+01  0.336577D+00 -0.868598D+01  0.979096D+01
      3   0.287258D+01 -0.308622D+01 -0.761334D-01 -0.759354D+01 -0.329955D+01
      4   0.243722D+01 -0.825945D+00  0.257976D+00  0.676622D+01  0.189055D+02
      5   0.214404D+00 -0.252858D+00 -0.130228D+01 -0.319968D+00  0.555851D+00
      6   0.296438D-01  0.106729D+00  0.174814D+01  0.394300D+00  0.273584D+00
                96            97            98            99           100 
      1  -0.126461D+00  0.802857D+00 -0.411085D+00 -0.602393D+00 -0.173587D+01
      2   0.936200D-01 -0.499244D+00  0.466827D+00  0.316001D-01  0.129961D+01
      3   0.328414D-01 -0.303614D+00 -0.557424D-01  0.570793D+00  0.436254D+00
      4  -0.116765D-02  0.106645D+00  0.609919D+00  0.258983D+01 -0.233179D+00
      5   0.406316D+01  0.303950D+01  0.241910D+01  0.262042D+00  0.778205D+00
      6   0.149300D+01  0.152704D+01  0.245499D+01  0.306345D+00 -0.112886D+01
               101           102           103           104           105 
      1   0.185569D+01 -0.223390D+01  0.117845D+00 -0.434374D+01  0.285617D+01
      2  -0.208597D+01  0.140428D+01 -0.363520D+00  0.437780D+01 -0.288987D+01
      3   0.230284D+00  0.829620D+00  0.245675D+00 -0.340562D-01  0.336943D-01
      4   0.268870D+01 -0.181459D+01  0.302897D+01 -0.159795D+01  0.121111D+01
      5  -0.968377D+00  0.198533D+01 -0.168660D+00  0.428238D+00 -0.781696D+00
      6   0.308718D+01 -0.331135D+01  0.185455D+01 -0.362489D+01  0.685488D+01
               106           107           108           109           110 
      1  -0.896950D+00  0.719231D+01 -0.124571D+02 -0.224689D+01  0.767980D+01
      2  -0.125511D+00 -0.500206D+01 -0.112912D+01  0.665657D+01 -0.124417D+02
      3   0.102246D+01 -0.219025D+01  0.135862D+02 -0.440968D+01  0.476188D+01
      4  -0.318846D+01  0.135643D+01 -0.242973D+01 -0.835484D+01  0.888557D+01
      5   0.210761D+01 -0.327719D+00 -0.262170D+00 -0.156197D+01  0.144898D+01
      6  -0.382439D+01  0.993177D+01 -0.225972D+02  0.526533D+01 -0.436426D+01
               111           112           113           114           115 
      1   0.107697D+01  0.540626D+01 -0.766137D+01 -0.188969D+01  0.261655D+01
      2  -0.291638D+01 -0.873648D+01  0.134689D+02  0.355812D+01 -0.338429D+01
      3   0.183941D+01  0.333022D+01 -0.580757D+01 -0.166842D+01  0.767749D+00
      4   0.318856D+01  0.911455D+01 -0.675423D+01 -0.242548D+01  0.497434D+01
      5   0.139706D+01  0.118355D+00 -0.112031D+01 -0.107381D+01  0.175609D+01
      6  -0.554454D+01 -0.364815D+01  0.449916D+01  0.437514D+01 -0.493893D+01
               116           117           118           119           120 
      1  -0.378165D+01 -0.438272D+01  0.699542D+01  0.380312D+01 -0.751361D+01
      2   0.487266D+01  0.288177D+01 -0.602256D+01 -0.166504D+01  0.462393D+01
      3  -0.109102D+01  0.150095D+01 -0.972864D+00 -0.213808D+01  0.288967D+01
      4  -0.303524D+01 -0.398100D+01  0.345360D+01  0.415711D+01 -0.117082D+01
      5  -0.189512D+01 -0.167864D+01 -0.670027D+01 -0.123769D+01  0.126479D+02
      6   0.667122D+01  0.453243D+01 -0.257922D+01 -0.374093D+00  0.180302D+00
               121           122           123           124           125 
      1   0.317642D+01 -0.215512D+01  0.445359D+01 -0.740575D+01  0.186781D+01
      2  -0.242640D+01  0.909907D+00 -0.908460D+00  0.798822D+01  0.277665D+01
      3  -0.750026D+00  0.124521D+01 -0.354513D+01 -0.582468D+00 -0.464447D+01
      4   0.532564D+01  0.365550D+01 -0.662007D+01 -0.487877D+01 -0.975261D+01
      5  -0.183545D+01 -0.581951D+01  0.150048D+02  0.167136D+02  0.145056D+02
      6  -0.113205D+01 -0.515154D+01  0.911727D+01  0.343384D+01  0.556879D+01
               126 
      1  -0.455374D+01
      2  -0.146035D+02
      3   0.191573D+02
      4   0.154105D+02
      5  -0.475165D+02
      6  -0.119379D+02
 Leave Link  716 at Thu Aug 12 21:16:53 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.918753D+02  0.538106D+00 -0.225900D+01
      2   0.538106D+00  0.775721D+02  0.442750D+00
      3  -0.225900D+01  0.442750D+00  0.619867D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.787096D+00  0.410495D+01 -0.233610D+01
      2   0.500123D+01 -0.165999D+01 -0.367321D+02
      3   0.322873D+01  0.138790D+02  0.300719D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.902799D+02 -0.371326D+01  0.243953D+01
      2   0.556622D+02  0.501942D+01 -0.739355D+01
      3   0.346177D+02 -0.130616D+01  0.495402D+01
      4  -0.183396D+01 -0.134148D+02 -0.455013D+00
      5   0.688826D+01 -0.257676D+01 -0.670059D+02
      6   0.180402D+01  0.130668D+01  0.272153D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.889792D+01 -0.295261D+01 -0.190065D+01 -0.515532D+01 -0.192411D+01
      2  -0.295261D+01  0.327234D+00  0.445362D+00 -0.192411D+01  0.341267D+01
      3  -0.190065D+01  0.445362D+00  0.242903D-01  0.141483D-01 -0.862870D+00
                 6             7             8             9            10 
      1   0.141483D-01 -0.364908D+01 -0.262124D+00 -0.921945D+00 -0.170571D+02
      2  -0.862870D+00 -0.262124D+00 -0.196971D+01  0.365678D-01  0.234096D+01
      3  -0.488815D+00 -0.921945D+00  0.365678D-01  0.611628D+01  0.374024D+00
                11            12            13            14            15 
      1   0.234096D+01  0.374024D+00  0.462626D+01 -0.334005D+01 -0.109289D+00
      2  -0.282635D+01 -0.465627D+00 -0.334005D+01  0.100310D+01 -0.356362D+00
      3  -0.465627D+00 -0.117424D+01 -0.109289D+00 -0.356362D+00  0.292426D+01
                16            17            18            19            20 
      1  -0.373996D+00 -0.124285D+00 -0.221163D+01 -0.355794D+01  0.286690D+01
      2  -0.124285D+00 -0.103629D+01  0.285721D+01  0.286690D+01  0.109600D+01
      3  -0.221163D+01  0.285721D+01 -0.700275D+01  0.290087D+00  0.507216D+00
                21            22            23            24            25 
      1   0.290087D+00  0.583757D+01 -0.621061D-01 -0.863967D-01  0.207740D+01
      2   0.507216D+00 -0.621061D-01 -0.182261D+01  0.684789D+00  0.123773D+01
      3   0.787602D+00 -0.863967D-01  0.684789D+00  0.835421D+00  0.879292D+00
                26            27            28            29            30 
      1   0.123773D+01  0.879292D+00  0.264697D+01 -0.132772D+01 -0.120597D+01
      2   0.132160D+01  0.313156D+00 -0.132772D+01  0.197604D+01 -0.184067D+00
      3   0.313156D+00 -0.607285D+01 -0.120597D+01 -0.184067D+00  0.129328D+01
                31            32            33            34            35 
      1  -0.166663D+01  0.233022D+01  0.349722D+00 -0.159102D+01  0.123538D+00
      2   0.233022D+01  0.466441D+01 -0.494815D+00  0.123538D+00 -0.356439D+00
      3   0.349722D+00 -0.494815D+00 -0.859696D+00  0.149656D+01 -0.748345D+00
                36            37            38            39            40 
      1   0.149656D+01  0.491302D+01 -0.196797D+01  0.141933D+00 -0.228437D+01
      2  -0.748345D+00 -0.196797D+01 -0.759846D+00 -0.279745D-01 -0.201183D+01
      3   0.439834D+01  0.141933D+00 -0.279745D-01  0.600739D+00 -0.869825D-01
                41            42            43            44            45 
      1  -0.201183D+01 -0.869825D-01 -0.137745D+00 -0.259720D+00  0.248643D+00
      2   0.584856D+01  0.464519D-01 -0.259720D+00 -0.495389D+00  0.257066D+00
      3   0.464519D-01  0.414156D+00  0.248643D+00  0.257066D+00  0.341541D+00
                46            47            48            49            50 
      1   0.174360D+01 -0.335940D+01 -0.820647D-01 -0.389980D+01  0.281896D+01
      2  -0.335940D+01  0.239285D+01 -0.780721D-01  0.281896D+01 -0.128686D+02
      3  -0.820647D-01 -0.780721D-01  0.117561D+00  0.283082D-01 -0.108042D+00
                51            52            53            54            55 
      1   0.283082D-01  0.237458D-01  0.624784D-01  0.112037D+01  0.854683D+01
      2  -0.108042D+00  0.624784D-01 -0.186877D+00 -0.312262D+01  0.175591D+01
      3  -0.225700D+01  0.112037D+01 -0.312262D+01 -0.272105D+00 -0.229970D+00
                56            57            58            59            60 
      1   0.175591D+01 -0.229970D+00 -0.157892D+01  0.362109D+01 -0.150273D+00
      2   0.208106D+01 -0.180485D+00  0.362109D+01 -0.979185D+00 -0.133183D+00
      3  -0.180485D+00  0.803258D+00 -0.150273D+00 -0.133183D+00  0.413328D+00
                61            62            63            64            65 
      1  -0.111673D+01  0.398198D-01  0.193928D+01 -0.136464D+00 -0.554659D+00
      2   0.398198D-01 -0.108848D-01  0.117715D+01 -0.554659D+00 -0.269665D+00
      3   0.193928D+01  0.117715D+01 -0.406450D+00  0.107563D+01 -0.299926D-01
                66            67            68            69            70 
      1   0.107563D+01 -0.126029D+01 -0.123301D+00  0.891228D-01  0.170964D+01
      2  -0.299926D-01 -0.123301D+00  0.471733D+00  0.992797D+00 -0.197745D+00
      3  -0.788766D+00  0.891228D-01  0.992797D+00 -0.298629D+00 -0.271230D+00
                71            72            73            74            75 
      1  -0.197745D+00 -0.271230D+00 -0.423496D+00  0.300868D+00 -0.765215D+00
      2   0.131471D+01 -0.259217D-01  0.300868D+00  0.589252D-01 -0.313267D-01
      3  -0.259217D-01  0.739081D+01 -0.765215D+00 -0.313267D-01  0.492222D+00
                76            77            78            79            80 
      1   0.122172D+01  0.307694D+00 -0.194335D+00 -0.195923D+01 -0.114486D+00
      2   0.307694D+00 -0.507633D+00 -0.102218D+01 -0.114486D+00 -0.110979D+01
      3  -0.194335D+00 -0.102218D+01  0.429215D+00  0.105614D+01 -0.859283D+00
                81            82            83            84            85 
      1   0.105614D+01  0.386731D+00 -0.713272D+00  0.425694D+00 -0.252473D+01
      2  -0.859283D+00 -0.713272D+00  0.273088D-02 -0.393531D-01  0.123119D+01
      3  -0.836019D+01  0.425694D+00 -0.393531D-01  0.793914D-01  0.774019D-01
                86            87            88            89            90 
      1   0.123119D+01  0.774019D-01  0.164333D+01 -0.344611D+00  0.270183D+00
      2  -0.731503D+01  0.215146D+00 -0.344611D+00  0.117772D+01 -0.933929D+00
      3   0.215146D+00 -0.857049D+00  0.270183D+00 -0.933929D+00 -0.124839D+00
                91            92            93            94            95 
      1  -0.193898D+01  0.173312D+01  0.579713D-01  0.466276D+01 -0.618700D-01
      2   0.173312D+01 -0.546403D+00  0.112817D+00 -0.618700D-01  0.453245D+01
      3   0.579713D-01  0.112817D+00  0.425403D+00  0.170038D-01 -0.235663D-01
                96            97            98            99           100 
      1   0.170038D-01  0.308966D+00 -0.616020D-01  0.617828D+00  0.214969D+00
      2  -0.235663D-01 -0.616020D-01  0.183791D+00  0.512965D+00  0.596747D+00
      3   0.792470D+00  0.617828D+00  0.512965D+00  0.270304D-01 -0.385917D+00
               101           102           103           104           105 
      1   0.596747D+00 -0.385917D+00  0.574474D+00 -0.171309D+00  0.347422D+00
      2  -0.336962D+00  0.658305D+00 -0.171309D+00  0.126479D+01 -0.800216D+00
      3   0.658305D+00 -0.541158D+00  0.347422D+00 -0.800216D+00  0.953972D+00
               106           107           108           109           110 
      1  -0.129471D+01  0.203028D+00 -0.875858D+00 -0.295043D+01  0.187388D+01
      2   0.203028D+00 -0.218841D+01  0.203741D+01  0.187388D+01 -0.284411D+01
      3  -0.875858D+00  0.203741D+01 -0.603251D+01  0.923599D+00 -0.632333D+00
               111           112           113           114           115 
      1   0.923599D+00  0.245290D+01 -0.194204D+01 -0.577937D+00  0.210498D+01
      2  -0.632333D+00 -0.194204D+01  0.300209D+01  0.655683D+00 -0.857284D+00
      3  -0.105120D+01 -0.577937D+00  0.655683D+00  0.967225D+00 -0.882273D+00
               116           117           118           119           120 
      1  -0.857284D+00 -0.882273D+00 -0.128568D+01 -0.592758D+00  0.128085D+01
      2   0.150440D+01  0.117357D+01 -0.592758D+00 -0.351502D+00 -0.544693D-01
      3   0.117357D+01  0.101373D+01  0.128085D+01 -0.544693D-01 -0.106839D+01
               121           122           123           124           125 
      1  -0.100563D+01 -0.672553D+00  0.282085D+00  0.225445D+01  0.555258D+00
      2  -0.672553D+00 -0.706785D+00  0.120637D+01  0.555258D+00  0.185157D+01
      3   0.282085D+00  0.120637D+01 -0.296886D+01 -0.246536D+01 -0.267500D+01
               126 
      1  -0.246536D+01
      2  -0.267500D+01
      3   0.898395D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.215575D+01 -0.171562D+00  0.632154D+00  0.493320D+00 -0.549898D+01
      2   0.604758D+01 -0.139842D+01  0.149672D+00  0.507517D+00  0.639306D+00
      3  -0.511166D+01  0.531579D+01  0.244177D+01  0.130015D+02  0.563067D+01
                 6             7             8             9            10 
      1  -0.293315D+01 -0.217283D+01  0.258107D+01  0.536173D+01  0.100539D+01
      2   0.689884D+00 -0.967498D+01  0.117787D+01 -0.161030D+01 -0.552099D+01
      3  -0.162930D+01  0.252240D+01 -0.336484D+01  0.622989D-01  0.143388D+02
                11            12            13            14            15 
      1   0.849401D+00 -0.164242D+01  0.282664D+01  0.192209D+00 -0.906667D+01
      2   0.596398D+00  0.873644D+01 -0.149309D+01  0.312766D+00 -0.767144D+01
      3  -0.133297D+02 -0.161011D+01  0.768803D+01  0.407768D+01 -0.234123D+01
                16            17            18            19            20 
      1  -0.186284D+01  0.676961D+01 -0.213423D+00  0.172478D+01  0.483128D+00
      2  -0.991139D+01 -0.890459D+01  0.217422D+02  0.424199D+01  0.140461D+01
      3   0.397796D+00 -0.432249D+01  0.978171D+01 -0.547868D+01 -0.688585D+01
                21            22            23            24            25 
      1   0.564578D+00  0.294303D+00  0.180738D+00 -0.758646D+00  0.184148D+01
      2   0.400846D+01 -0.100871D+01 -0.217021D+01 -0.322650D+01 -0.320550D+01
      3  -0.418558D+00 -0.124914D+01  0.411949D+01  0.386109D+00 -0.522427D+00
                26            27            28            29            30 
      1   0.418228D+01 -0.874205D-01  0.332785D+01 -0.237531D+00 -0.420327D+01
      2  -0.805506D+00 -0.476434D+01 -0.153637D+01 -0.166245D+01  0.500864D+01
      3   0.185881D+01  0.341022D+00  0.834241D+01 -0.103545D+02 -0.215269D+01
                31            32            33            34            35 
      1  -0.211251D+01  0.272181D+01 -0.266305D+01 -0.408310D+01  0.625059D+01
      2  -0.275920D+00  0.107264D+01  0.105576D+01 -0.207755D+01  0.536973D+00
      3   0.647974D+00 -0.837630D+00  0.890481D+00 -0.495587D+01  0.620137D-01
                36            37            38            39            40 
      1  -0.939346D+01 -0.141957D+01  0.732030D+00 -0.248094D+00  0.157179D+01
      2   0.340611D+01 -0.397664D+01 -0.574866D-01 -0.597142D+01  0.194767D+01
      3   0.373926D+01  0.724705D+01  0.149101D+01  0.143601D+00  0.180501D+01
                41            42            43            44            45 
      1  -0.351850D+00  0.881586D+01 -0.598923D+00  0.933460D+01  0.419064D+00
      2   0.144170D+01  0.261349D+01 -0.198556D+02  0.249819D+01  0.360409D+01
      3  -0.118857D+02 -0.125978D+01 -0.295854D+01 -0.186374D+01 -0.108546D+01
                46            47            48            49            50 
      1  -0.192436D+00 -0.429056D-01  0.267083D+01  0.341903D-01 -0.967242D+00
      2   0.136376D-01 -0.172322D+00  0.524194D+01  0.560954D+00 -0.912840D+00
      3   0.174775D+01 -0.614237D+01  0.271006D-03  0.913035D+01  0.229333D+02
                51            52            53            54            55 
      1  -0.107153D+02  0.701356D+00  0.854950D+00 -0.587983D+00  0.655206D+00
      2  -0.548384D+01  0.344511D+01 -0.596772D+01 -0.124441D+01 -0.384113D-01
      3   0.563252D+00  0.170356D+01  0.477403D+00  0.554319D+01  0.415208D+01
                56            57            58            59            60 
      1  -0.237123D+00 -0.258788D+01  0.227054D+00  0.702598D-02 -0.361468D+01
      2   0.367167D+00  0.890573D+01 -0.122843D+01 -0.449914D-01  0.129128D+01
      3  -0.171674D+02 -0.609860D-01 -0.137988D+02  0.747439D+01 -0.218599D+00
                61            62            63            64            65 
      1  -0.204919D+00  0.199984D+01  0.267171D+00 -0.545316D+00 -0.790370D+00
      2   0.705921D+01  0.115752D+01 -0.188662D+01  0.152083D+01  0.614353D-01
      3   0.417080D+00  0.185222D+01 -0.233245D+01  0.446609D-01 -0.266796D+00
                66            67            68            69            70 
      1  -0.171792D+00 -0.467015D+00  0.409430D+00 -0.328169D+00 -0.159179D+00
      2  -0.106947D+00  0.235123D+00  0.785861D+00  0.289200D+00 -0.288706D+01
      3   0.194875D+00  0.171460D+01 -0.833249D-01 -0.168304D+00  0.294460D+00
                71            72            73            74            75 
      1   0.267176D+01 -0.127128D+01 -0.750545D+00 -0.758659D+00  0.359178D+00
      2   0.103258D+00  0.328050D+01  0.112002D+01  0.221937D+00  0.106276D+01
      3  -0.515272D+00 -0.932864D+00  0.265688D+00 -0.168699D+01  0.446577D+00
                76            77            78            79            80 
      1  -0.585853D+00 -0.230536D+00 -0.715384D-01  0.642896D+00  0.217901D+01
      2   0.869274D+00  0.138189D+01 -0.380083D+00 -0.498223D+01  0.665776D+00
      3   0.337401D+00 -0.506207D+00 -0.853578D+00  0.147225D+01 -0.644050D+00
                81            82            83            84            85 
      1  -0.614150D+01  0.811399D+00 -0.641981D+00  0.642426D+00 -0.153832D+01
      2   0.821323D+01 -0.219218D+00 -0.201636D+00  0.140383D+01 -0.109077D+01
      3  -0.132002D+01 -0.335236D+01 -0.672016D+00 -0.605599D+00  0.574251D+01
                86            87            88            89            90 
      1   0.455638D+01 -0.280933D+01  0.931138D+00 -0.994746D+00  0.174297D+00
      2   0.893798D+00  0.527779D+00 -0.680914D+00  0.265020D+00  0.121383D+00
      3  -0.727726D+01  0.220343D+00 -0.227610D+01  0.187875D+01 -0.807840D+00
                91            92            93            94            95 
      1  -0.371717D+00 -0.651349D-02 -0.899540D+00 -0.895884D-01 -0.199760D+00
      2  -0.131157D+00  0.432759D+00 -0.109037D+01  0.199009D+00 -0.258670D+00
      3  -0.947257D+01  0.852733D+01 -0.246129D+00  0.123291D+02 -0.167347D+02
                96            97            98            99           100 
      1  -0.994441D+00 -0.868598D+00  0.115864D+01 -0.254654D+00  0.486869D+00
      2   0.226721D+01 -0.173733D+01  0.172620D+01  0.102260D+00 -0.958327D+00
      3   0.541715D+00  0.288659D+00 -0.100681D+01 -0.146634D+00 -0.342672D+00
               101           102           103           104           105 
      1  -0.667045D+00  0.169505D+01 -0.429051D+00  0.173009D+01 -0.251292D+01
      2  -0.123697D+00 -0.277846D+00 -0.206986D-01 -0.626328D+00  0.388259D-02
      3   0.101679D+01 -0.453995D+00  0.203049D+01 -0.376110D+00  0.111520D+01
               106           107           108           109           110 
      1   0.257883D+01 -0.221575D+01  0.129195D+02 -0.260283D+01  0.124713D+01
      2  -0.286239D+01  0.458473D+00 -0.276287D+01  0.203300D+01  0.185700D+00
      3  -0.283705D+01  0.142466D+01 -0.332336D+01 -0.108033D+02  0.314522D+01
               111           112           113           114           115 
      1   0.322178D+01  0.146314D+01 -0.137749D+01 -0.208569D+01  0.259865D+01
      2  -0.257896D-01 -0.848315D-01  0.671752D+00 -0.536184D+00 -0.208118D+01
      3   0.254348D+01  0.707839D+01 -0.479594D+01 -0.170535D+01  0.608977D+01
               116           117           118           119           120 
      1  -0.845901D+00 -0.159580D+01  0.266647D-01  0.242001D+00 -0.330033D-01
      2  -0.486350D+00 -0.376782D+00 -0.372233D+01  0.563382D+00  0.395139D+01
      3  -0.192874D+01 -0.190039D+01 -0.184824D+01 -0.177628D+01 -0.442308D+00
               121           122           123           124           125 
      1  -0.561711D+00 -0.138921D+01 -0.125876D+01  0.926992D+00  0.485978D+01
      2   0.882898D+00 -0.318667D+01  0.855958D+01  0.352721D+01  0.730853D+01
      3  -0.532819D+00 -0.147229D+01  0.334735D+01  0.364016D+00  0.609208D+01
               126 
      1   0.623559D+00
      2  -0.267128D+02
      3  -0.761845D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.462704D+02  0.840293D+01  0.532594D+01  0.189164D+02  0.141811D+02
      2   0.233552D+02 -0.424396D+01 -0.381715D+01 -0.920316D+01 -0.147220D+02
      3   0.229152D+02 -0.415897D+01 -0.150880D+01 -0.971327D+01  0.540898D+00
      4   0.383752D+01 -0.999894D+01 -0.218255D+01  0.102524D+02 -0.331408D+01
      5   0.478828D+01 -0.226227D+01 -0.556984D+01  0.733074D+00 -0.117247D+00
      6   0.550334D+01  0.216614D+01 -0.225226D+00 -0.220957D+00  0.344482D+01
                 6             7             8             9            10 
      1  -0.162464D+01  0.148023D+02 -0.104833D+01  0.131757D+02  0.101986D+03
      2   0.175702D+01 -0.872026D+01  0.193981D+01  0.262089D+01 -0.512705D+02
      3  -0.132383D+00 -0.608207D+01 -0.891476D+00 -0.157966D+02 -0.507158D+02
      4   0.725360D+00  0.145727D+01  0.496500D+01  0.732455D+00 -0.521876D+01
      5   0.162197D+01  0.342035D+01 -0.114124D+00 -0.475763D+01 -0.786578D+00
      6   0.287920D+01  0.487645D+00  0.756067D+00 -0.460176D+01 -0.122832D+00
                11            12            13            14            15 
      1  -0.121632D+02 -0.193364D+01 -0.228924D+02  0.335538D+01 -0.386216D+01
      2   0.789457D+01 -0.137734D+00  0.169669D+02  0.159201D+02  0.944516D+00
      3   0.426863D+01  0.207138D+01  0.592545D+01 -0.192755D+02  0.291764D+01
      4   0.293803D+02  0.334795D+01  0.324071D+02  0.114562D+01  0.366906D+01
      5   0.337725D+01  0.164696D+02  0.872118D+00  0.396019D+01 -0.142311D+02
      6   0.178316D+00  0.111412D+01  0.111127D+01  0.309556D+01  0.104554D+02
                16            17            18            19            20 
      1  -0.258635D+01 -0.277651D+01  0.545292D+01 -0.257924D+01  0.183478D+01
      2  -0.255034D+01 -0.266324D+01 -0.810044D+01  0.516228D+01 -0.598981D+00
      3   0.513669D+01  0.543975D+01  0.264752D+01 -0.258304D+01 -0.123580D+01
      4   0.225079D+01  0.613818D+01 -0.143709D+02  0.650991D+01  0.651026D+01
      5   0.250594D+02 -0.139249D+02  0.386481D+02  0.222431D+01  0.330388D-01
      6   0.769629D+00  0.144956D+02  0.992799D+01 -0.165845D+01 -0.130111D+01
                21            22            23            24            25 
      1  -0.329292D-01 -0.960473D+01  0.473330D+00 -0.198164D+01 -0.100412D+02
      2  -0.130540D+01  0.433500D+01 -0.501656D+01  0.607993D+00  0.416557D+01
      3   0.133832D+01  0.526973D+01  0.454323D+01  0.137364D+01  0.587568D+01
      4   0.474498D+00 -0.732760D+01 -0.102452D+02 -0.668022D+00  0.234964D+01
      5   0.187253D+01  0.803893D+00  0.169273D+00 -0.401656D+01 -0.811248D+00
      6   0.570164D+00 -0.236044D+01  0.661930D+00 -0.231586D+01 -0.168180D+00
                26            27            28            29            30 
      1  -0.155277D+01  0.602804D+01  0.146151D+02 -0.658409D+01  0.139475D+01
      2   0.419197D+01  0.908086D+01 -0.125898D+02  0.986114D+01  0.120862D+01
      3  -0.263921D+01 -0.151089D+02 -0.202532D+01 -0.327706D+01 -0.260337D+01
      4  -0.758732D+00 -0.631558D+00  0.599217D+01 -0.332548D+01 -0.288331D+01
      5   0.877530D-01 -0.223897D+01  0.637968D+00 -0.891044D+00  0.464896D+01
      6   0.114822D+01 -0.163635D+01 -0.561745D+01  0.116111D+01  0.719529D+01
                31            32            33            34            35 
      1  -0.255478D+01 -0.162485D+02  0.706286D+00 -0.103198D+01 -0.122684D+01
      2   0.812467D+01  0.267465D+02 -0.320043D+01  0.236115D+01 -0.309231D+01
      3  -0.556990D+01 -0.104980D+02  0.249415D+01 -0.132917D+01  0.431915D+01
      4   0.238164D+01  0.135131D+02  0.710165D+00 -0.399075D+01  0.343422D+00
      5  -0.767639D+00  0.691740D-01  0.250303D+01  0.422231D+01  0.265691D+01
      6   0.275840D+01 -0.363940D+01  0.245061D+01  0.817407D+01 -0.371575D+00
                36            37            38            39            40 
      1   0.409837D+01 -0.855792D+01 -0.114404D+02 -0.791077D+00  0.709128D+00
      2  -0.900162D+00  0.262461D+01  0.107921D+02 -0.129319D+01  0.400100D+01
      3  -0.319821D+01  0.593332D+01  0.648216D+00  0.208427D+01 -0.471012D+01
      4   0.663135D+01 -0.721416D+01 -0.137831D+02 -0.985502D-01 -0.204064D+02
      5   0.203243D+01 -0.537003D+00  0.267738D+00 -0.742647D+01  0.178942D+01
      6   0.149563D+02  0.783601D+00 -0.135773D+00 -0.138192D+01 -0.950179D+00
                41            42            43            44            45 
      1   0.753901D+01  0.246920D+00  0.246916D+01  0.289870D+01 -0.460300D+01
      2  -0.187120D+02  0.155950D+00 -0.265043D+01 -0.201088D+01 -0.639941D+01
      3   0.111730D+02 -0.402869D+00  0.181273D+00 -0.887818D+00  0.110024D+02
      4   0.291477D+02  0.710605D+00 -0.632976D+00  0.275798D+01  0.239500D+01
      5  -0.369125D+00  0.279589D+01  0.274271D+01  0.186460D+01  0.335892D+01
      6   0.136497D+01 -0.124093D+02  0.288040D+00  0.328724D+01 -0.762013D+00
                46            47            48            49            50 
      1   0.120124D+02 -0.672433D+01 -0.113977D+00 -0.107670D+02 -0.232409D+02
      2  -0.167781D+01 -0.231683D+01  0.458976D+00 -0.226320D+01  0.435070D+02
      3  -0.103346D+02  0.904116D+01 -0.344999D+00  0.130302D+02 -0.202661D+02
      4  -0.196658D+02  0.244920D+02  0.934013D-01  0.253417D+02 -0.562677D+02
      5   0.510962D+00 -0.407297D+00  0.810293D+01 -0.160818D+01  0.885346D+00
      6  -0.489777D+00  0.296267D+00 -0.358498D+01  0.114235D+01 -0.134430D+01
                51            52            53            54            55 
      1   0.273470D+00 -0.501395D+00 -0.375538D-01 -0.414976D+01  0.558445D+02
      2  -0.729654D-01  0.972911D+00  0.603929D+00  0.334882D+01 -0.325868D+02
      3  -0.200504D+00 -0.471516D+00 -0.566375D+00  0.800940D+00 -0.232577D+02
      4  -0.157414D+00  0.313659D+00 -0.113193D+01 -0.133038D+02  0.208825D+02
      5  -0.106595D+02  0.979215D+01 -0.135007D+02 -0.105312D+01 -0.948894D-01
      6   0.165662D+02 -0.420739D+01  0.143004D+02  0.473879D+00 -0.358353D+00
                56            57            58            59            60 
      1   0.935163D+01  0.375673D-01 -0.553765D+01  0.131870D+02  0.430032D+00
      2  -0.292727D+01  0.402794D+00  0.667404D+01 -0.533646D+01 -0.182537D+00
      3  -0.642436D+01 -0.440362D+00 -0.113639D+01 -0.785057D+01 -0.247495D+00
      4   0.210166D+02 -0.361697D+00  0.201754D+02  0.360852D+01 -0.100196D+01
      5   0.233045D+00  0.165065D+02  0.153313D+00 -0.744459D+00  0.390004D+01
      6  -0.324691D+00  0.437784D+01 -0.790989D+00 -0.762396D+00  0.702817D+01
                61            62            63            64            65 
      1  -0.115701D+01 -0.890644D+00  0.696871D+01  0.120582D+00 -0.690409D+00
      2   0.120361D+01 -0.396263D-01 -0.871273D+01 -0.339934D+01  0.327952D+00
      3  -0.465990D-01  0.930270D+00  0.174402D+01  0.327876D+01  0.362457D+00
      4  -0.392960D+00 -0.152247D+01  0.583236D+01 -0.514481D+00  0.215731D+00
      5   0.164304D+02  0.670966D+01 -0.288122D+01 -0.729172D+00 -0.461153D-02
      6   0.200760D+01  0.499815D+01 -0.479096D+00  0.641045D+00  0.261859D+00
                66            67            68            69            70 
      1   0.466608D+00 -0.889495D-01 -0.432100D+01  0.192570D+00  0.221320D+01
      2   0.994111D+00 -0.763492D+00  0.885068D+00  0.899589D+00  0.849032D+00
      3  -0.146072D+01  0.852442D+00  0.343593D+01 -0.109216D+01 -0.306223D+01
      4   0.181676D+00  0.216653D+01  0.798043D+00  0.444349D+00 -0.931594D+00
      5   0.439148D+01 -0.333654D+00  0.204015D+00  0.502169D+00  0.414897D+01
      6  -0.363961D+00  0.158944D+00 -0.316609D+00  0.590360D+01 -0.333892D+00
                71            72            73            74            75 
      1  -0.105343D+01 -0.175622D+02  0.327432D+01 -0.650909D+00  0.222700D+01
      2   0.973609D+00 -0.129002D+02 -0.469038D+01  0.129489D+00  0.463883D+00
      3   0.798196D-01  0.304624D+02  0.141605D+01  0.521420D+00 -0.269088D+01
      4   0.925743D+00  0.529228D+00 -0.608713D+00  0.223331D+01  0.143213D+01
      5   0.145947D-01  0.215116D+01 -0.768619D+00  0.788463D+00  0.629540D+01
      6   0.378988D+01  0.267296D+01  0.454886D+00 -0.588515D+00 -0.321488D+00
                76            77            78            79            80 
      1  -0.295263D+01 -0.509957D+01  0.269983D+00  0.645036D+01 -0.247786D+01
      2   0.133329D+01  0.233730D+01  0.989235D+00 -0.116404D+01  0.489468D+00
      3   0.161934D+01  0.276227D+01 -0.125922D+01 -0.528632D+01  0.198839D+01
      4   0.464845D+00  0.397201D+00  0.147462D+01  0.198967D+01  0.109172D+01
      5   0.776913D+00  0.152706D+01 -0.477696D+00  0.226815D+01  0.129668D+01
      6  -0.547899D+00  0.107165D+01  0.549266D+01 -0.112467D+01  0.546169D+01
                81            82            83            84            85 
      1  -0.239036D+02  0.238594D+01  0.162408D+01 -0.661262D+00  0.943376D+01
      2  -0.886410D+01  0.141737D+01 -0.175178D+01  0.108268D+01 -0.827521D+01
      3   0.327677D+02 -0.380331D+01  0.127705D+00 -0.421415D+00 -0.115855D+01
      4   0.642903D-01 -0.764955D+00  0.592603D+01 -0.219202D-01  0.218425D+01
      5   0.115658D+02 -0.234615D+00  0.318389D+00  0.196772D+01 -0.213542D+00
      6   0.970207D+01 -0.722904D+00 -0.169149D+00 -0.452408D+00 -0.281418D-01
                86            87            88            89            90 
      1  -0.208889D+02 -0.239606D+00 -0.422778D+01  0.300268D+01 -0.483370D+01
      2   0.292729D+02 -0.116144D+01  0.305963D+01 -0.380198D+01  0.232127D+01
      3  -0.838402D+01  0.140105D+01  0.116815D+01  0.799303D+00  0.251243D+01
      4   0.754614D+01 -0.330166D+00  0.573487D+00 -0.198742D+01  0.532019D+00
      5   0.371504D+00  0.849316D+00  0.985345D+00  0.745679D+00  0.110811D+00
      6   0.870219D+00  0.409577D+01 -0.155229D+01  0.507961D+01 -0.114968D+00
                91            92            93            94            95 
      1  -0.133440D+02  0.441874D+01 -0.260443D+00  0.162795D+02 -0.649141D+01
      2   0.104714D+02 -0.133252D+01  0.336577D+00 -0.868598D+01  0.979096D+01
      3   0.287258D+01 -0.308622D+01 -0.761334D-01 -0.759354D+01 -0.329955D+01
      4   0.243722D+01 -0.825945D+00  0.257976D+00  0.676622D+01  0.189055D+02
      5   0.214404D+00 -0.252858D+00 -0.130228D+01 -0.319968D+00  0.555851D+00
      6   0.296438D-01  0.106729D+00  0.174814D+01  0.394300D+00  0.273584D+00
                96            97            98            99           100 
      1  -0.126461D+00  0.802857D+00 -0.411085D+00 -0.602393D+00 -0.173587D+01
      2   0.936200D-01 -0.499244D+00  0.466827D+00  0.316001D-01  0.129961D+01
      3   0.328414D-01 -0.303614D+00 -0.557424D-01  0.570793D+00  0.436254D+00
      4  -0.116765D-02  0.106645D+00  0.609919D+00  0.258983D+01 -0.233179D+00
      5   0.406316D+01  0.303950D+01  0.241910D+01  0.262042D+00  0.778205D+00
      6   0.149300D+01  0.152704D+01  0.245499D+01  0.306345D+00 -0.112886D+01
               101           102           103           104           105 
      1   0.185569D+01 -0.223390D+01  0.117845D+00 -0.434374D+01  0.285617D+01
      2  -0.208597D+01  0.140428D+01 -0.363520D+00  0.437780D+01 -0.288987D+01
      3   0.230284D+00  0.829620D+00  0.245675D+00 -0.340562D-01  0.336943D-01
      4   0.268870D+01 -0.181459D+01  0.302897D+01 -0.159795D+01  0.121111D+01
      5  -0.968377D+00  0.198533D+01 -0.168660D+00  0.428238D+00 -0.781696D+00
      6   0.308718D+01 -0.331135D+01  0.185455D+01 -0.362489D+01  0.685488D+01
               106           107           108           109           110 
      1  -0.896950D+00  0.719231D+01 -0.124571D+02 -0.224689D+01  0.767980D+01
      2  -0.125511D+00 -0.500206D+01 -0.112912D+01  0.665657D+01 -0.124417D+02
      3   0.102246D+01 -0.219025D+01  0.135862D+02 -0.440968D+01  0.476188D+01
      4  -0.318846D+01  0.135643D+01 -0.242973D+01 -0.835484D+01  0.888557D+01
      5   0.210761D+01 -0.327719D+00 -0.262170D+00 -0.156197D+01  0.144898D+01
      6  -0.382439D+01  0.993177D+01 -0.225972D+02  0.526533D+01 -0.436426D+01
               111           112           113           114           115 
      1   0.107697D+01  0.540626D+01 -0.766137D+01 -0.188969D+01  0.261655D+01
      2  -0.291638D+01 -0.873648D+01  0.134689D+02  0.355812D+01 -0.338429D+01
      3   0.183941D+01  0.333022D+01 -0.580757D+01 -0.166842D+01  0.767749D+00
      4   0.318856D+01  0.911455D+01 -0.675423D+01 -0.242548D+01  0.497434D+01
      5   0.139706D+01  0.118355D+00 -0.112031D+01 -0.107381D+01  0.175609D+01
      6  -0.554454D+01 -0.364815D+01  0.449916D+01  0.437514D+01 -0.493893D+01
               116           117           118           119           120 
      1  -0.378165D+01 -0.438272D+01  0.699542D+01  0.380312D+01 -0.751361D+01
      2   0.487266D+01  0.288177D+01 -0.602256D+01 -0.166504D+01  0.462393D+01
      3  -0.109102D+01  0.150095D+01 -0.972864D+00 -0.213808D+01  0.288967D+01
      4  -0.303524D+01 -0.398100D+01  0.345360D+01  0.415711D+01 -0.117082D+01
      5  -0.189512D+01 -0.167864D+01 -0.670027D+01 -0.123769D+01  0.126479D+02
      6   0.667122D+01  0.453243D+01 -0.257922D+01 -0.374093D+00  0.180302D+00
               121           122           123           124           125 
      1   0.317642D+01 -0.215512D+01  0.445359D+01 -0.740575D+01  0.186781D+01
      2  -0.242640D+01  0.909907D+00 -0.908460D+00  0.798822D+01  0.277665D+01
      3  -0.750026D+00  0.124521D+01 -0.354513D+01 -0.582468D+00 -0.464447D+01
      4   0.532564D+01  0.365550D+01 -0.662007D+01 -0.487877D+01 -0.975261D+01
      5  -0.183545D+01 -0.581951D+01  0.150048D+02  0.167136D+02  0.145056D+02
      6  -0.113205D+01 -0.515154D+01  0.911727D+01  0.343384D+01  0.556879D+01
               126 
      1  -0.455374D+01
      2  -0.146035D+02
      3   0.191573D+02
      4   0.154105D+02
      5  -0.475165D+02
      6  -0.119379D+02

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.153296D+01      0.389638D+01      0.129969D+02
   x         -0.103347D+01     -0.262682D+01     -0.876214D+01
   y          0.111949D+01      0.284546D+01      0.949143D+01
   z          0.169205D+00      0.430077D+00      0.143458D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.686854D+02      0.101781D+02      0.113247D+02
   aniso      0.247616D+02      0.366929D+01      0.408263D+01
   xx         0.830751D+02      0.123105D+02      0.136972D+02
   yx        -0.434969D+00     -0.644557D-01     -0.717166D-01
   yy         0.679882D+02      0.100748D+02      0.112097D+02
   zx        -0.254365D+01     -0.376930D+00     -0.419391D+00
   zy        -0.449004D+00     -0.665356D-01     -0.740308D-01
   zz         0.549928D+02      0.814910D+01      0.906709D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.771447D+02      0.114317D+02      0.127194D+02
   aniso      0.262140D+02      0.388451D+01      0.432210D+01
   xx         0.918753D+02      0.136145D+02      0.151482D+02
   yx         0.538106D+00      0.797392D-01      0.887218D-01
   yy         0.775721D+02      0.114950D+02      0.127899D+02
   zx        -0.225900D+01     -0.334749D+00     -0.372458D+00
   zy         0.442750D+00      0.656087D-01      0.729995D-01
   zz         0.619867D+02      0.918548D+01      0.102202D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6         -1.94000012         -0.81818126          0.13095906
    16         -2.91856911         -2.23876450          3.11824005
     6          0.82960830         -0.00081454          0.09270867
     7          1.54512374          1.90669198          1.96163149
     6          1.59214928          0.89978787         -2.57123089
     8          0.77326356         -0.02053867         -4.47577812
     8          3.30841147          2.75490551         -2.56162652
     1          2.00823038         -1.66367551          0.44095737
     1         -3.16168804          0.82732513         -0.10993913
     1         -2.32975345         -2.09711668         -1.42691867
     1          3.59376363          3.16168725         -0.77142242
     1          0.16655023          3.22802696          2.14655594
     1          1.78548520          1.11446523          3.68534920
     1         -1.72529440         -4.45698882          2.79677521

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.153296D+01      0.389638D+01      0.129969D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.153296D+01      0.389638D+01      0.129969D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.686854D+02      0.101781D+02      0.113247D+02
   aniso      0.247616D+02      0.366929D+01      0.408263D+01
   xx         0.648234D+02      0.960584D+01      0.106879D+02
   yx         0.104552D+02      0.154931D+01      0.172384D+01
   yy         0.658113D+02      0.975223D+01      0.108508D+02
   zx        -0.628525D+01     -0.931378D+00     -0.103630D+01
   zy        -0.461384D+01     -0.683701D+00     -0.760719D+00
   zz         0.754214D+02      0.111763D+02      0.124353D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.771447D+02      0.114317D+02      0.127194D+02
   aniso      0.262140D+02      0.388451D+01      0.432210D+01
   xx         0.742262D+02      0.109992D+02      0.122383D+02
   yx         0.120012D+02      0.177839D+01      0.197872D+01
   yy         0.734470D+02      0.108837D+02      0.121098D+02
   zx        -0.566516D+01     -0.839490D+00     -0.934059D+00
   zy        -0.446700D+01     -0.661941D+00     -0.736509D+00
   zz         0.837608D+02      0.124121D+02      0.138103D+02

 ----------------------------------------------------------------------
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 A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS.
     -- GREG WETTSTEIN
 Job cpu time:       0 days  2 hours 46 minutes 31.1 seconds.
 Elapsed time:       0 days  0 hours 20 minutes 50.8 seconds.
 File lengths (MBytes):  RWF=    218 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Thu Aug 12 21:16:54 2021.
